ContaminantDB: D-N-(Carboxyacetyl)alanine

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

Record Information

Version

1.0

Creation Date

2016-05-26 03:26:15 UTC

Update Date

2016-11-09 01:20:44 UTC

Accession Number

CHEM032496

Identification

Common Name

D-N-(Carboxyacetyl)alanine

Class

Small Molecule

Description

Not Available

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(2S)-2-[(2-Carboxy-1-hydroxyethylidene)amino]propanoate	Generator

Chemical Formula

C₆H₉NO₅

Average Molecular Mass

175.140 g/mol

Monoisotopic Mass

175.048 g/mol

CAS Registry Number

19764-27-3

IUPAC Name

(2S)-2-[(2-carboxy-1-hydroxyethylidene)amino]propanoic acid

Traditional Name

(2S)-2-[(2-carboxy-1-hydroxyethylidene)amino]propanoic acid

SMILES

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

InChI Identifier

InChI=1S/C6H9NO5/c1-3(6(11)12)7-4(8)2-5(9)10/h3H,2H2,1H3,(H,7,8)(H,9,10)(H,11,12)/t3-/m0/s1

InChI Key

AZKKNWAHCAZDCU-VKHMYHEASA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as n-acyl-l-alpha-amino acids. These are n-acylated 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

N-acyl-L-alpha-amino acids

Alternative Parents

Substituents

N-acyl-l-alpha-amino acid
Alanine or derivatives
1,3-dicarbonyl compound
Dicarboxylic acid or derivatives
Secondary carboxylic acid amide
Carboxamide group
Carboxylic acid
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Carbonyl group
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	8.13 g/L	ALOGPS
logP	-0.56	ALOGPS
logP	-0.048	ChemAxon
logS	-1.3	ALOGPS
pKa (Strongest Acidic)	3.19	ChemAxon
pKa (Strongest Basic)	0.69	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	107.19 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	36.81 m³·mol⁻¹	ChemAxon
Polarizability	15.4 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 LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-06ul-5900000000-aef365edc3252e612853	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0016-9400000000-26ced56bde7849208532	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9000000000-0441604db6b679543c09	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-2900000000-d0ee16bab701c4ee2615	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-001i-8900000000-16c546919fdfa63f9897	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-059l-9000000000-eb5ebc1541846c52226b	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

Not Available

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

D-N-(Carboxyacetyl)alanine (CHEM032496)

Structure for CHEM032496: D-N-(Carboxyacetyl)alanine