ChemFOnt: Showing chemical card for N-Methylalanine (CFc000075102)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 20:37:21 UTC

Chemfont ID

CFc000075102

Molecule Identification

Common Name

N-Methylalanine

Definition

N-Methylalanine, also known as (S)-2-methylaminopropanoate or N-methyl-L-alanine, is classified as an alanine or an alanine derivative. Alanines 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. N-Methylalanine is considered to be soluble (in water) and acidic. (ChemoSummarizer)

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(S)-2-Methylaminopropanoic acid	ChEBI
(S)-2-Methylaminopropanoate	Generator
N-Methylalanine hydrochloride, (DL-ala)-isomer	HMDB
N-Methylalanine, (L-ala)-isomer	HMDB
N-Methylalanine hydrobromide, (L-ala)-isomer	HMDB
N-Methylalanine, (beta-ala)-isomer	HMDB
N-Methylalanine	ChEBI

Chemical Formula

C₄H₉NO₂

Average Molecular Weight

103.1198

Monoisotopic Molecular Weight

103.063328537

IUPAC Name

(2S)-2-(methylamino)propanoic acid

Traditional Name

N-methylalanine

CAS Registry Number

3913-67-5

SMILES

[H][C@@](C)(NC)C(O)=O

InChI Identifier

InChI=1S/C4H9NO2/c1-3(5-2)4(6)7/h3,5H,1-2H3,(H,6,7)/t3-/m0/s1

InChI Key

GDFAOVXKHJXLEI-VKHMYHEASA-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
Alpha-amino acid
L-alpha-amino acid
Amino acid
Carboxylic acid
Secondary aliphatic amine
Monocarboxylic acid or derivatives
Secondary amine
Carbonyl group
Organooxygen compound
Organonitrogen compound
Amine
Organic nitrogen compound
Organic oxygen compound
Hydrocarbon derivative
Organopnictogen compound
Organic oxide
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

methyl-L-alanine (CHEBI:17519 )

Functional Ontology

Not Available

Feces (PMID: 27543620)

Source

Exogenous

Exogenous (HMDB: HMDB0094692)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	356 g/L	ALOGPS
logP	-2.6	ALOGPS
logP	-2.6	ChemAxon
logS	0.54	ALOGPS
pKa (Strongest Acidic)	2.16	ChemAxon
pKa (Strongest Basic)	10.43	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	49.33 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	25.27 m³·mol⁻¹	ChemAxon
Polarizability	10.45 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

HMDB0094692

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

C02721

BioCyc ID

CPD-298

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5288725

PDB ID

MAA

ChEBI ID

17519

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for N-Methylalanine (CFc000075102)

MOL for CFc000075102 (N-Methylalanine)

3D MOL for CFc000075102 (N-Methylalanine)

3D SDF for CFc000075102 (N-Methylalanine)

3D-SDF for CFc000075102 (N-Methylalanine)

PDB for CFc000075102 (N-Methylalanine)

3D PDB for CFc000075102 (N-Methylalanine)

SMILES for CFc000075102 (N-Methylalanine)

INCHI for CFc000075102 (N-Methylalanine)

Structure for CFc000075102 (N-Methylalanine)

3D Structure for CFc000075102 (N-Methylalanine)