(2R)-2-benzyl-3-nitropropanoic acid

• ChemBase ID: 4578
• Molecular Formular: C10H11NO4
• Molecular Mass: 209.19864
• Monoisotopic Mass: 209.06880784
• SMILES: c1ccccc1C[C@@H](C(=O)O)C[N+](=O)[O-]
• Canonical SMILES: OC(=O)[C@@H](C[N+](=O)[O-])Cc1ccccc1
• InChI: InChI=1S/C10H11NO4/c12-10(13)9(7-11(14)15)6-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,12,13)/t9-/m1/s1
• InChIKey: GCXOTBPCUQHSAO-SECBINFHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-benzyl-3-nitropropanoic acid
• IUPAC Traditional name: (2R)-2-benzyl-3-nitropropanoic acid
• Synonyms: (2R)-2-benzyl-3-nitropropanoic acid

Database IDs

• PubChem SID: 160968010; 99443395
• PubChem CID: 24768537

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.9402146
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.28907526
• LogD (pH = 7.4): -1.3358696
• Log P: 1.8558896
• Molar Refractivity: 52.6421 cm^3
• Polarizability: 20.178362 Å^3
• Polar Surface Area: 83.12 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 1.44
• LOG S: -2.67
• Solubility (Water): 4.45e-01 g/l

DETAILS

DrugBank - DB06924

Drug information: experimental