ContaminantDB: 2,3-Diaminopropionic acid

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-05-25 18:15:08 UTC

Update Date

2016-11-09 01:17:23 UTC

Accession Number

CHEM021898

Identification

Common Name

2,3-Diaminopropionic acid

Class

Small Molecule

Description

A 3-aminoalanine that has S configuration.

Contaminant Sources

FooDB Chemicals
HMDB Contaminants - Urine

Contaminant Type

Not Available

Chemical Structure

MOL SDF 3D-SDF PDB SMILES InChI View 3D Structure

Synonyms

Value	Source
Dpr	ChEBI
L-2,3-Diaminopropanoate	ChEBI
L-2,3-Diaminopropanoic acid	ChEBI
L-2,3-Diaminopropionate	ChEBI
L-2,3-Diaminopropionic acid	ChEBI
3-Amino-L-alanine	Kegg
(S)-2,3-Diaminopropanoate	Kegg
(S)-2,3-Diaminopropanoic acid	Generator
2,3-Diaminopropionate	Generator
2,3-Diaminopropanoic acid	MeSH
2,3-Diaminopropionic acid, (D)-isomer	MeSH
2,3-Diaminopropionic acid, (DL)-isomer	MeSH
2,3-Diaminopropionic acid, (DL)-isomer, monohydrochloride	MeSH
2,3-Diaminopropionic acid, (L)-isomer	MeSH
2,3-Diaminopropionic acid, (L)-isomer, monohydrochloride	MeSH
2-Amino-beta-alanine	MeSH
3-Aminoalanine	MeSH
alpha,beta-Diaminopropionic acid	MeSH
beta-Aminoalanine	MeSH
(2S)-2,3-Diaminopropanoate	HMDB
(2S)-2,3-Diaminopropanoic acid	HMDB
2,3-Diamino-propionate	Generator, HMDB
2,3-Diaminopropionic acid	MeSH

Chemical Formula

C₃H₈N₂O₂

Average Molecular Mass

104.108 g/mol

Monoisotopic Mass

104.059 g/mol

CAS Registry Number

4033-39-0

IUPAC Name

(2S)-2,3-diaminopropanoic acid

Traditional Name

L-2,3-diaminopropionic acid

SMILES

NC[C@H](N)C(O)=O

InChI Identifier

InChI=1S/C3H8N2O2/c4-1-2(5)3(6)7/h2H,1,4-5H2,(H,6,7)/t2-/m0/s1

InChI Key

PECYZEOJVXMISF-REOHCLBHSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as l-alpha-amino acids. These are alpha amino acids which have the L-configuration of the alpha-carbon atom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

L-alpha-amino acids

Alternative Parents

Substituents

L-alpha-amino acid
Amino acid
Carboxylic acid
Monocarboxylic acid or derivatives
Amine
Organic oxide
Hydrocarbon derivative
Organopnictogen compound
Primary amine
Organooxygen compound
Organonitrogen compound
Organic oxygen compound
Primary aliphatic amine
Organic nitrogen compound
Carbonyl group
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

non-proteinogenic L-alpha-amino acid (CHEBI:16303 )
L-alanine derivative (CHEBI:16303 )
3-aminoalanine (CHEBI:16303 )
Amino fatty acids (LMFA01100051 )

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	352 g/L	ALOGPS
logP	-3.9	ALOGPS
logP	-4	ChemAxon
logS	0.53	ALOGPS
pKa (Strongest Acidic)	2.1	ChemAxon
pKa (Strongest Basic)	9.57	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	89.34 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	23.7 m³·mol⁻¹	ChemAxon
Polarizability	9.88 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-053r-9000000000-c5fc8b7f3049c78db259	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive	splash10-0089-9400000000-ac9c548fe4984f658b4d	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 10V, Positive (Annotated)	splash10-000i-9100000000-0d9790594001471b30ed	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 25V, Positive (Annotated)	splash10-00di-9100000000-afc3c837d4193aee8288	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 40V, Positive (Annotated)	splash10-0pi9-9700000000-9694425dfef5b5a9b6a8	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 20V, Negative	splash10-0ab9-9000000000-47e5a6d43d4dd903ad2a	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 10V, Negative	splash10-0umi-9200000000-cdbef0d4f417da3f4d68	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 40V, Negative	splash10-0pb9-9500000000-453d4ec5b3b3fffa75c0	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 35V, Negative	splash10-0uk9-9700000000-556093b8c1142db10ca3	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9000000000-28b689d61557d0156a33	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 20V, Positive	splash10-0006-9000000000-729b5b8797f416bce213	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 10V, Positive	splash10-052r-9000000000-b1c23d0d8fa20eb4b050	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9000000000-2079e63ab371d840a83b	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 20V, Positive	splash10-052f-9000000000-3f1fb8b7029a044c119e	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 10V, Positive	splash10-052r-9000000000-168277f796b98136571f	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 20V, Positive	splash10-0006-9000000000-deccf086827986dca60b	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 10V, Positive	splash10-000i-9000000000-bf1eba665b4e9f152c2f	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9000000000-89f7476682642125bf80	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a4r-9300000000-ab5e7bbdd93c33708014	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4l-9000000000-9a0039635b417ed57505	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9000000000-092731a1c0c67993ca40	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0udi-3900000000-06bcb0fa2d300aaf959b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0udr-9800000000-aa154fa977a53ab8cfad	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0abl-9000000000-a1904446aa10d46b7228	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a4i-9100000000-bf29a0689dc1d006323e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4l-9000000000-8630c46c35decca03a43	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9000000000-7df0d544cdfbca8fa883	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
2D NMR	[1H,13C] 2D NMR Spectrum	Not Available	Spectrum