Molecule

N-methylalanine

AlkaPlorer ID: AK046371

Synonym: None

IUPAC Name: (2S)-2-(methylamino)propanoic acid

SMILES: CN[C@@H](C)C(=O)O

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

InChIKey: GDFAOVXKHJXLEI-VKHMYHEASA-N

PubChem CID: 6971259

CAS: 3913-67-5

SuperNatural Ⅲ: SN0102558-02

NPASS: NPC198301

Species	Genus	Family	Order	Class	Phylum	Kingdom	Domain
Kielmeyera speciosa	Kielmeyera	Calophyllaceae	Malpighiales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Croton jatrophoides	Croton	Euphorbiaceae	Malpighiales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Dichapetalum cymosum	Dichapetalum	Dichapetalaceae	Malpighiales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Penicillium janthinellum	Penicillium	Aspergillaceae	Eurotiales	Eurotiomycetes	Ascomycota	Fungi	Eukaryota

Molecule Weight: 103.12099999999998

TPSA？: 49.33

MolLogP？: -0.3211000000000002

Number of H-Donors: 2

Number of H-Acceptors: 2

RingCount: 0

Organism	Target Name	Standard Type	Standard Value	Standard Units	doi
Homo sapiens	Proton-coupled amino acid transporter 1	Ki	2200000.0	nM	10.1016/j.bmc.2011.08.058
Homo sapiens	Proton-coupled amino acid transporter 1	pKi	-0.34	mM	10.1016/j.bmc.2011.08.058

AKRT ID	Reaction	Reaction Link ID
AKRT001957	C=O.C[C@H](N)C(=O)O>>CN[C@@H](C)C(=O)O	enzymemap_23330
AKRT002036	CC(=O)C(=O)O.CN>>CN[C@@H](C)C(=O)O	enzymemap_21565
AKRT010779	CN[C@@H](C)C(=O)NCC(=O)NCCOP(=O)(O)OC[C@@H](COC(C)=O)OC(C)=O>>CN[C@@H](C)C(=O)O	67664
AKRT010780	CN[C@@H](C)C(=O)NCC(=O)N[C@@H](COP(=O)(O)OC[C@@H](COC(C)=O)OC(C)=O)C(=O)O>>CN[C@@H](C)C(=O)O	67912
AKRT010781	CN[C@@H](C)C(=O)O>>C=O	enzymemap_23330
AKRT010782	CN[C@@H](C)C(=O)O>>CC(=O)C(=O)O	enzymemap_21565
AKRT010783	CN[C@@H](C)C(=O)O>>CN	enzymemap_21565
AKRT010784	CN[C@@H](C)C(=O)O>>C[C@H](N)C(=O)O	enzymemap_23330