ChemFOnt: Showing chemical card for (2R)-2-Amino-2-[[(1S)-1-carboxyethyl]amino]-4-methylpentanoic acid (CFc000223015)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 01:44:18 UTC

Chemfont ID

CFc000223015

Molecule Identification

Common Name

(2R)-2-Amino-2-[[(1S)-1-carboxyethyl]amino]-4-methylpentanoic acid

Definition

(2R)-2-Amino-2-[[(1S)-1-carboxyethyl]amino]-4-methylpentanoic acid belongs to the class of organic compounds known as alanine and derivatives. Alanine and derivatives are compounds containing alanine or a derivative thereof resulting from reaction of alanine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom. Based on a literature review very few articles have been published on (2R)-2-Amino-2-[[(1S)-1-carboxyethyl]amino]-4-methylpentanoic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(2R)-2-Amino-2-[[(1S)-1-carboxyethyl]amino]-4-methylpentanoate	Generator

Chemical Formula

C₉H₁₈N₂O₄

Average Molecular Weight

218.253

Monoisotopic Molecular Weight

218.126657068

IUPAC Name

2-amino-2-[(1-carboxyethyl)amino]-4-methylpentanoic acid

Traditional Name

2-amino-2-[(1-carboxyethyl)amino]-4-methylpentanoic acid

CAS Registry Number

Not Available

SMILES

CC(C)CC(N)(NC(C)C(O)=O)C(O)=O

InChI Identifier

InChI=1S/C9H18N2O4/c1-5(2)4-9(10,8(14)15)11-6(3)7(12)13/h5-6,11H,4,10H2,1-3H3,(H,12,13)(H,14,15)

InChI Key

HZOQMZBZPWLKIO-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as alanine and derivatives. Alanine and derivatives are compounds containing alanine or a derivative thereof resulting from reaction of alanine 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

Alanine and derivatives

Alternative Parents

Substituents

Alanine or derivatives
Methyl-branched fatty acid
Branched fatty acid
Fatty acyl
Fatty acid
Dicarboxylic acid or derivatives
Carboxylic acid
Organic nitrogen compound
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Carbonyl group
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Functional Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	27.3 g/L	ALOGPS
logP	-2.1	ALOGPS
logP	-2.1	ChemAxon
logS	-0.9	ALOGPS
pKa (Strongest Acidic)	0.94	ChemAxon
pKa (Strongest Basic)	7.89	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	112.65 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	52.83 m³·mol⁻¹	ChemAxon
Polarizability	22.07 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0242765

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

76082687

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for (2R)-2-Amino-2-[[(1S)-1-carboxyethyl]amino]-4-methylpentanoic acid (CFc000223015)

MOL for CFc000223015 ((2R)-2-Amino-2-[[(1S)-1-carboxyethyl]amino]-4-methylpentanoic acid)

3D MOL for CFc000223015 ((2R)-2-Amino-2-[[(1S)-1-carboxyethyl]amino]-4-methylpentanoic acid)

3D SDF for CFc000223015 ((2R)-2-Amino-2-[[(1S)-1-carboxyethyl]amino]-4-methylpentanoic acid)

3D-SDF for CFc000223015 ((2R)-2-Amino-2-[[(1S)-1-carboxyethyl]amino]-4-methylpentanoic acid)

PDB for CFc000223015 ((2R)-2-Amino-2-[[(1S)-1-carboxyethyl]amino]-4-methylpentanoic acid)

3D PDB for CFc000223015 ((2R)-2-Amino-2-[[(1S)-1-carboxyethyl]amino]-4-methylpentanoic acid)

SMILES for CFc000223015 ((2R)-2-Amino-2-[[(1S)-1-carboxyethyl]amino]-4-methylpentanoic acid)

INCHI for CFc000223015 ((2R)-2-Amino-2-[[(1S)-1-carboxyethyl]amino]-4-methylpentanoic acid)

Structure for CFc000223015 ((2R)-2-Amino-2-[[(1S)-1-carboxyethyl]amino]-4-methylpentanoic acid)

3D Structure for CFc000223015 ((2R)-2-Amino-2-[[(1S)-1-carboxyethyl]amino]-4-methylpentanoic acid)