ChemFOnt: Showing chemical card for 2-Amino-4-[(2-hydroxy-1-oxopropyl)amino]butanoic acid (CFc000012607)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 19:00:44 UTC

Chemfont ID

CFc000012607

Molecule Identification

Common Name

2-Amino-4-[(2-hydroxy-1-oxopropyl)amino]butanoic acid

Definition

2-Amino-4-[(2-hydroxy-1-oxopropyl)amino]butanoic acid is isolated from sugarbee

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-Amino-4-[(2-hydroxy-1-oxopropyl)amino]butanoate	Generator
2-Amino-4-(lactoylamino)butyric acid	HMDB
2-Amino-4-[(2-hydroxy-1-oxopropyl)amino]butanoic acid, 9ci	HMDB
(2S)-2-Amino-4-[(1,2-dihydroxypropylidene)amino]butanoate	HMDB

Chemical Formula

C₇H₁₄N₂O₄

Average Molecular Weight

190.1971

Monoisotopic Molecular Weight

190.095356946

IUPAC Name

(2S)-2-amino-4-(2-hydroxypropanamido)butanoic acid

Traditional Name

(2S)-2-amino-4-(2-hydroxypropanamido)butanoic acid

CAS Registry Number

38710-35-9

SMILES

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

InChI Identifier

InChI=1S/C7H14N2O4/c1-4(10)6(11)9-3-2-5(8)7(12)13/h4-5,10H,2-3,8H2,1H3,(H,9,11)(H,12,13)/t4?,5-/m0/s1

InChI Key

BKHCIFAZUHUBPL-AKGZTFGVSA-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
Fatty acid
Carboxamide group
Secondary alcohol
Amino acid
Secondary carboxylic acid amide
Carboxylic acid
Monocarboxylic acid or derivatives
Alcohol
Hydrocarbon derivative
Organic oxide
Primary amine
Organooxygen compound
Organonitrogen compound
Organopnictogen compound
Primary aliphatic amine
Organic oxygen compound
Organic nitrogen compound
Carbonyl group
Amine
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Functional Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0031412)
Cytoplasm (HMDB: HMDB0031412)

Source

Endogenous

Endogenous (HMDB: HMDB0031412)

Exogenous

Food

Food (HMDB: HMDB0031412)

Exogenous (HMDB: HMDB0031412)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	61.5 g/L	ALOGPS
logP	-3	ALOGPS
logP	-4.4	ChemAxon
logS	-0.49	ALOGPS
pKa (Strongest Acidic)	2.15	ChemAxon
pKa (Strongest Basic)	9.09	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	112.65 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	44.2 m³·mol⁻¹	ChemAxon
Polarizability	18.71 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

HMDB0031412

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB003488

KNApSAcK ID

Not Available

Chemspider ID

35013368

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131751168

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 2-Amino-4-[(2-hydroxy-1-oxopropyl)amino]butanoic acid (CFc000012607)

MOL for CFc000012607 (2-Amino-4-[(2-hydroxy-1-oxopropyl)amino]butanoic acid)

3D MOL for CFc000012607 (2-Amino-4-[(2-hydroxy-1-oxopropyl)amino]butanoic acid)

3D SDF for CFc000012607 (2-Amino-4-[(2-hydroxy-1-oxopropyl)amino]butanoic acid)

3D-SDF for CFc000012607 (2-Amino-4-[(2-hydroxy-1-oxopropyl)amino]butanoic acid)

PDB for CFc000012607 (2-Amino-4-[(2-hydroxy-1-oxopropyl)amino]butanoic acid)

3D PDB for CFc000012607 (2-Amino-4-[(2-hydroxy-1-oxopropyl)amino]butanoic acid)

SMILES for CFc000012607 (2-Amino-4-[(2-hydroxy-1-oxopropyl)amino]butanoic acid)

INCHI for CFc000012607 (2-Amino-4-[(2-hydroxy-1-oxopropyl)amino]butanoic acid)

Structure for CFc000012607 (2-Amino-4-[(2-hydroxy-1-oxopropyl)amino]butanoic acid)

3D Structure for CFc000012607 (2-Amino-4-[(2-hydroxy-1-oxopropyl)amino]butanoic acid)