(2R)-2-azaniumylbut-3-enoate

• ChemBase ID: 1574
• Molecular Formular: C4H7NO2
• Molecular Mass: 101.10388
• Monoisotopic Mass: 101.04767847
• SMILES: [NH3+][C@H](C=C)C(=O)[O-]
• Canonical SMILES: [O-]C(=O)[C@H]([NH3+])C=C
• InChI: InChI=1S/C4H7NO2/c1-2-3(5)4(6)7/h2-3H,1,5H2,(H,6,7)/t3-/m1/s1
• InChIKey: RQVLGLPAZTUBKX-GSVOUGTGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-azaniumylbut-3-enoate
• IUPAC Traditional name: (2R)-2-azaniumylbut-3-enoate
• Synonyms: 2-Ammoniobut-3-Enoate, 2-Amino-3-Butenoate

Database IDs

• PubChem SID: 160965031; 46506918
• PubChem CID: 5287579

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.4223719
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.465078
• LogD (pH = 7.4): -2.4759734
• Log P: -2.465185
• Molar Refractivity: 47.0413 cm^3
• Polarizability: 9.765654 Å^3
• Polar Surface Area: 67.77 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: -1.72
• LOG S: -1.3
• Solubility (Water): 7.71e+00 g/l

DETAILS

DrugBank - DB01804

Drug information: experimental