ChemFOnt: Showing chemical card for 2-[(1,3-dihydroxy-2-methylpropylidene)amino]acetic acid (CFc000141635)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:18:08 UTC

Chemfont ID

CFc000141635

Molecule Identification

Common Name

2-[(1,3-dihydroxy-2-methylpropylidene)amino]acetic acid

Definition

SCHEMBL1642433 belongs to the class of organic compounds known as n-acyl-alpha amino acids. N-acyl-alpha amino acids are compounds containing an alpha amino acid which bears an acyl group at its terminal nitrogen atom. SCHEMBL1642433 is a moderately basic compound (based on its pKa).

Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₆H₁₁NO₄

Average Molecular Weight

161.157

Monoisotopic Molecular Weight

161.068807838

IUPAC Name

2-[(1,3-dihydroxy-2-methylpropylidene)amino]acetic acid

Traditional Name

[(1,3-dihydroxy-2-methylpropylidene)amino]acetic acid

CAS Registry Number

Not Available

SMILES

CC(CO)C(O)=NCC(O)=O

InChI Identifier

InChI=1S/C6H11NO4/c1-4(3-8)6(11)7-2-5(9)10/h4,8H,2-3H2,1H3,(H,7,11)(H,9,10)

InChI Key

QJCFYDHPKKEQMT-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as n-acyl-alpha amino acids. N-acyl-alpha amino acids are compounds containing an alpha amino acid which bears an acyl group at its terminal nitrogen 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-alpha amino acids

Alternative Parents

Substituents

N-acyl-alpha-amino acid
Secondary carboxylic acid amide
Carboxamide group
Monocarboxylic acid or derivatives
Carboxylic acid
Organic nitrogen compound
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Organonitrogen compound
Carbonyl group
Alcohol
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Not Available

Not Available

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	7.41 g/L	ALOGPS
logP	-0.83	ALOGPS
logP	-0.55	ChemAxon
logS	-1.3	ALOGPS
pKa (Strongest Acidic)	3.84	ChemAxon
pKa (Strongest Basic)	1.5	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	90.12 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	36.94 m³·mol⁻¹	ChemAxon
Polarizability	15.52 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

HMDB0161227

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

22123992

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 2-[(1,3-dihydroxy-2-methylpropylidene)amino]acetic acid (CFc000141635)

MOL for CFc000141635 (2-[(1,3-dihydroxy-2-methylpropylidene)amino]acetic acid)

3D MOL for CFc000141635 (2-[(1,3-dihydroxy-2-methylpropylidene)amino]acetic acid)

3D SDF for CFc000141635 (2-[(1,3-dihydroxy-2-methylpropylidene)amino]acetic acid)

3D-SDF for CFc000141635 (2-[(1,3-dihydroxy-2-methylpropylidene)amino]acetic acid)

PDB for CFc000141635 (2-[(1,3-dihydroxy-2-methylpropylidene)amino]acetic acid)

3D PDB for CFc000141635 (2-[(1,3-dihydroxy-2-methylpropylidene)amino]acetic acid)

SMILES for CFc000141635 (2-[(1,3-dihydroxy-2-methylpropylidene)amino]acetic acid)

INCHI for CFc000141635 (2-[(1,3-dihydroxy-2-methylpropylidene)amino]acetic acid)

Structure for CFc000141635 (2-[(1,3-dihydroxy-2-methylpropylidene)amino]acetic acid)

3D Structure for CFc000141635 (2-[(1,3-dihydroxy-2-methylpropylidene)amino]acetic acid)