ContaminantDB: N-[N-[(1,1-dimethylethoxy)carbonyl]-L-alanyl]-L-alanine

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

Record Information

Version

1.0

Creation Date

2016-06-03 12:42:49 UTC

Update Date

2016-11-09 01:23:15 UTC

Accession Number

CHEM044952

Identification

Common Name

N-[N-[(1,1-dimethylethoxy)carbonyl]-L-alanyl]-L-alanine

Class

Small Molecule

Description

Contaminant Sources

STOFF IDENT Compounds

Contaminant Type

Not Available

Chemical Structure

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

Synonyms

Not Available

Chemical Formula

C₁₁H₂₀N₂O₅

Average Molecular Mass

260.290 g/mol

Monoisotopic Mass

260.137 g/mol

CAS Registry Number

27317-69-7

IUPAC Name

(2S)-2-{[(2S)-2-{[(tert-butoxy)(hydroxy)methylidene]amino}-1-hydroxypropylidene]amino}propanoic acid

Traditional Name

(2S)-2-{[(2S)-2-{[tert-butoxy(hydroxy)methylidene]amino}-1-hydroxypropylidene]amino}propanoic acid

SMILES

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

InChI Identifier

InChI=1S/C11H20N2O5/c1-6(8(14)12-7(2)9(15)16)13-10(17)18-11(3,4)5/h6-7H,1-5H3,(H,12,14)(H,13,17)(H,15,16)/t6-,7-/m0/s1

InChI Key

BZNDDHWTEVCBAD-BQBZGAKWSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as dipeptides. These are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Dipeptides

Alternative Parents

Substituents

Alpha-dipeptide
N-acyl-l-alpha-amino acid
N-acyl-alpha-amino acid
N-acyl-alpha amino acid or derivatives
Alpha-amino acid amide
Alanine or derivatives
N-substituted-alpha-amino acid
Alpha-amino acid or derivatives
Carbamic acid ester
Carboxamide group
Secondary carboxylic acid amide
Carbonic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Organic nitrogen compound
Organonitrogen compound
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Carbonyl group
Organopnictogen compound
Organic oxygen compound
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

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	0.52 g/L	ALOGPS
logP	0.81	ALOGPS
logP	1.98	ChemAxon
logS	-2.7	ALOGPS
pKa (Strongest Acidic)	3.2	ChemAxon
pKa (Strongest Basic)	0.83	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	111.71 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	63.98 m³·mol⁻¹	ChemAxon
Polarizability	26.45 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-052r-3950000000-611d87c291b1aa54e381	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00dr-9620000000-a0783252f22b10b356bc	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00dr-9000000000-15263f343c019fed6700	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a4r-7980000000-371182b78661c7b360c3	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0553-9400000000-ccaf28e5f75c8f1f1e78	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-000f-9000000000-ef8edb958476010f4f6f	Spectrum

Toxicity Profile

Route of Exposure

Not Available

Mechanism of Toxicity

Not Available

Metabolism

Not Available

Toxicity Values

Not Available

Lethal Dose

Not Available

Carcinogenicity (IARC Classification)

Not Available

Uses/Sources

Not Available

Minimum Risk Level

Not Available

Health Effects

Not Available

Symptoms

Not Available

Treatment

Not Available

Concentrations

Not Available

External Links

DrugBank ID

Not Available

HMDB ID

Not Available

FooDB ID

Not Available

Phenol Explorer ID

Not Available

KNApSAcK ID

Not Available

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Not Available

Chemspider ID

Not Available

ChEBI ID

Not Available

PubChem Compound ID

6992569

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

N-[N-[(1,1-dimethylethoxy)carbonyl]-L-alanyl]-L-alanine (CHEM044952)

Structure for CHEM044952: N-[N-[(1,1-dimethylethoxy)carbonyl]-L-alanyl]-L-alanine