(2Z)-2-aminobut-2-enoic acid

• ChemBase ID: 3373
• Molecular Formular: C4H7NO2
• Molecular Mass: 101.10388
• Monoisotopic Mass: 101.04767847
• SMILES: C/C=C(\N)/C(=O)O
• Canonical SMILES: C/C=C(/C(=O)O)\N
• InChI: InChI=1S/C4H7NO2/c1-2-3(5)4(6)7/h2H,5H2,1H3,(H,6,7)/b3-2-
• InChIKey: PAWSVPVNIXFKOS-IHWYPQMZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2Z)-2-aminobut-2-enoic acid
• IUPAC Traditional name: Z-dehydrobutyrine
• Synonyms: Z-Dehydrobutyrine

Database IDs

• PubChem SID: 160966814; 46507827
• PubChem CID: 6449989

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.8834558
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.4906335
• LogD (pH = 7.4): -2.5233994
• Log P: -2.4910028
• Molar Refractivity: 26.5898 cm^3
• Polarizability: 9.562596 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 0.26
• LOG S: 0.27
• Solubility (Water): 1.88e+02 g/l

DETAILS

DrugBank - DB03720

Drug information: experimental