(2Z)-2-(methylamino)but-2-enoic acid

• ChemBase ID: 3838
• Molecular Formular: C5H9NO2
• Molecular Mass: 115.13046
• Monoisotopic Mass: 115.06332853
• SMILES: CN/C(=C\C)/C(=O)O
• Canonical SMILES: CN/C(=C\C)/C(=O)O
• InChI: InChI=1S/C5H9NO2/c1-3-4(6-2)5(7)8/h3,6H,1-2H3,(H,7,8)/b4-3-
• InChIKey: XLSUHJCPPCGPHF-ARJAWSKDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2Z)-2-(methylamino)but-2-enoic acid
• IUPAC Traditional name: @N-methyldehydrobutyrine
• Synonyms: N-Methyldehydrobutyrine

Database IDs

• PubChem SID: 160967275; 46505801
• PubChem CID: 17754075

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.853808
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.73403275
• LogD (pH = 7.4): -2.4818788
• Log P: 0.1963241
• Molar Refractivity: 31.3644 cm^3
• Polarizability: 11.384816 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 0.62
• LOG S: -0.65
• Solubility (Water): 2.60e+01 g/l

DETAILS

DrugBank - DB04225

Drug information: experimental