Molecule

2-Amino-2-methylpropanoic acid

AlkaPlorer ID: AK000561

Synonym: 2-Methylalanine, α-Aminoisobutyric acid, Aib

IUPAC Name: 2-amino-2-methylpropanoic acid

SMILES: CC(C)(N)C(=O)O

InChI: InChI=1S/C4H9NO2/c1-4(2,5)3(6)7/h5H2,1-2H3,(H,6,7)

InChIKey: FUOOLUPWFVMBKG-UHFFFAOYSA-N

PubChem CID: 5245672

CAS: 62-57-7

LOTUS: LTS0156458

SuperNatural Ⅲ: SN0095936

NPASS: NPC9294

COCONUT: CNP0299823

Species	Genus	Family	Order	Class	Phylum	Kingdom	Domain
Agaricus campestris	Agaricus	Agaricaceae	Agaricales	Agaricomycetes	Basidiomycota	Fungi	Eukaryota
Homo sapiens	Homo	Hominidae	Primates	Mammalia	Chordata	Metazoa	Eukaryota

Molecule Weight: 103.12099999999998

TPSA？: 63.32000000000001

MolLogP？: -0.1916999999999999

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	23000000.0	nM	10.1016/j.bmc.2011.08.058
Homo sapiens	Proton-coupled amino acid transporter 1	pKi	-1.36	mM	10.1016/j.bmc.2011.08.058
Homo sapiens	SLC16A10 protein	Activity	nan	None	10.1006/geno.2001.6678

AKRT ID	Reaction	Reaction Link ID
AKRT002004	CC(=O)C(=O)O.CC(C)(N)C(=O)O>>CC(C)=O.C[C@H](N)C(=O)O.O=C=O	None
AKRT002005	CC(=O)C(=O)O.CC(C)(N)C(=O)O>>CCC(=O)C(=O)O	enzymemap_41729
AKRT004946	CC(C)(N)C(=O)O>>*C(=O)C(C)(C)N	RXN-16584
AKRT004947	CC(C)(N)C(=O)O>>CC(C)=O	enzymemap_81873
AKRT004948	CC(C)(N)C(=O)O>>C[C@H](N)C(=O)O	enzymemap_41729
AKRT004949	CC(C)(N)C(=O)O>>O=C=O	enzymemap_81873
AKRT005338	CC(C)=O.C[C@H](N)C(=O)O>>CC(C)(N)C(=O)O	MNXR131613
AKRT010982	COC(=O)C(C)(C)N>>CC(C)(N)C(=O)O	enzymemap_52971