ContaminantDB: (2S)-2-(Dodecanoylamino)pentanedioic acid

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

Record Information

Version

1.0

Creation Date

2016-05-19 03:46:35 UTC

Update Date

2016-11-09 01:14:28 UTC

Accession Number

CHEM011894

Identification

Common Name

(2S)-2-(Dodecanoylamino)pentanedioic acid

Class

Small Molecule

Description

Contaminant Sources

HPV EPA Chemicals
STOFF IDENT Compounds

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
N-Lauroyl-L-glutamate	Generator
N-Dodecanoylglutamic acid, disodium salt	MeSH
N-Dodecanoylglutamic acid, potassium salt	MeSH
N-Dodecanoylglutamic acid, monopotassium salt	MeSH
SDGlu	MeSH
Sodium N-dodecanoyl-L-glutamate	MeSH
N-Lauroylglutamic acid	MeSH
N-Dodecanoylglutamic acid, ammonium salt	MeSH
N-Dodecanoylglutamic acid, monosodium salt	MeSH
N-Dodecanoylglutamic acid, (L)-isomer	MeSH
Sodium N-lauroyl-L-glutamate	MeSH
N-Dodecanoyl-L-glutamic acid	MeSH
N-Dodecanoylglutamic acid	MeSH
N-Dodecanoylglutamic acid, sodium salt	MeSH
N-Dodecanoylglutamic acid, monolithium salt	MeSH
N-Dodecanoylglutamic acid, calcium salt (2:1)	MeSH
N-Dodecanoylglutamic acid, sodium salt (2:3)	MeSH
N-Dodecanoylglutamic acid, (DL)-isomer, sodium salt	MeSH
(2S)-2-[(1-Hydroxydodecylidene)amino]pentanedioate	Generator

Chemical Formula

C₁₇H₃₁NO₅

Average Molecular Mass

329.437 g/mol

Monoisotopic Mass

329.220 g/mol

CAS Registry Number

3397-65-7

IUPAC Name

(2S)-2-[(1-hydroxydodecylidene)amino]pentanedioic acid

Traditional Name

(2S)-2-[(1-hydroxydodecylidene)amino]pentanedioic acid

SMILES

[H][C@@](CCC(O)=O)(N=C(O)CCCCCCCCCCC)C(O)=O

InChI Identifier

InChI=1S/C17H31NO5/c1-2-3-4-5-6-7-8-9-10-11-15(19)18-14(17(22)23)12-13-16(20)21/h14H,2-13H2,1H3,(H,18,19)(H,20,21)(H,22,23)/t14-/m0/s1

InChI Key

AVBJHQDHVYGQLS-AWEZNQCLSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as glutamic acid and derivatives. Glutamic acid and derivatives are compounds containing glutamic acid or a derivative thereof resulting from reaction of glutamic acid at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Glutamic acid and derivatives

Alternative Parents

Substituents

Glutamic acid or derivatives
N-acyl-l-alpha-amino acid
N-acyl-alpha-amino acid
N-acyl-alpha amino acid or derivatives
Dicarboxylic acid or derivatives
Fatty amide
N-acyl-amine
Fatty acyl
Fatty acid
Carboxamide group
Secondary carboxylic acid amide
Carboxylic acid
Carbonyl group
Organonitrogen compound
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
Organic nitrogen 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	0.025 g/L	ALOGPS
logP	3.04	ALOGPS
logP	4.41	ChemAxon
logS	-4.1	ALOGPS
pKa (Strongest Acidic)	3.65	ChemAxon
pKa (Strongest Basic)	1.42	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	15	ChemAxon
Refractivity	87.29 m³·mol⁻¹	ChemAxon
Polarizability	37.94 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, Positive	splash10-01q9-0967000000-ddbe40edd9df4d3628b5	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0ue9-1930000000-7aa9414c830ff2b78aeb	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0udi-6910000000-54f38445bec60fe063e4	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0059-0349000000-689ce3a33b1574f33e2e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-003s-1963000000-55706520b3bb329094c3	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-8900000000-5a159346a9daa6c673ac	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

93133

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

(2S)-2-(Dodecanoylamino)pentanedioic acid (CHEM011894)

Structure for CHEM011894: (2S)-2-(Dodecanoylamino)pentanedioic acid