methyl (2E)-3-aminobut-2-enoate

• ChemBase ID: 122913
• Molecular Formular: C5H9NO2
• Molecular Mass: 115.13046
• Monoisotopic Mass: 115.06332853
• SMILES: C(=C(\N)/C)/C(=O)OC
• Canonical SMILES: COC(=O)/C=C(/N)\C
• InChI: InChI=1S/C5H9NO2/c1-4(6)3-5(7)8-2/h3H,6H2,1-2H3/b4-3+
• InChIKey: XKORCTIIRYKLLG-ONEGZZNKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2E)-3-aminobut-2-enoate
• IUPAC Traditional name: methyl (2E)-3-aminobut-2-enoate
• Synonyms: (E)-methyl 3-aminobut-2-enoate

Database IDs

• PubChem SID: 162217266
• PubChem CID: 642240

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.27686918
• LogD (pH = 7.4): -0.24352151
• Log P: -0.24307932
• Molar Refractivity: 31.5148 cm^3
• Polarizability: 11.62605 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true