2-(methylamino)prop-2-enoic acid

• ChemBase ID: 3556
• Molecular Formular: C4H7NO2
• Molecular Mass: 101.10388
• Monoisotopic Mass: 101.04767847
• SMILES: CNC(=C)C(=O)O
• Canonical SMILES: CNC(=C)C(=O)O
• InChI: InChI=1S/C4H7NO2/c1-3(5-2)4(6)7/h5H,1H2,2H3,(H,6,7)
• InChIKey: FLEYLGCAQDCGHN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(methylamino)prop-2-enoic acid
• IUPAC Traditional name: @N-methyl-α-β-dehydroalanine
• Synonyms: N-Methyl-Alpha-Beta-Dehydroalanine

Database IDs

• PubChem SID: 160966994; 46504582
• PubChem CID: 134856

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.701096
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.2019918
• LogD (pH = 7.4): -2.9576392
• Log P: -0.19031091
• Molar Refractivity: 25.6909 cm^3
• Polarizability: 9.562596 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 0.28
• LOG S: -0.01
• Solubility (Water): 9.99e+01 g/l

DETAILS

DrugBank - DB03920

Drug information: experimental