(2S,4S)-4-amino-1-[2-(benzyloxy)benzoyl]pyrrolidine-2-carboxylic acid

• ChemBase ID: 331990
• Molecular Formular: C19H20N2O4
• Molecular Mass: 340.3731
• Monoisotopic Mass: 340.14230713
• SMILES: N1(C(=O)c2c(OCc3ccccc3)cccc2)[C@H](C(=O)O)C[C@@H](C1)N
• Canonical SMILES: N[C@@H]1CN([C@@H](C1)C(=O)O)C(=O)c1ccccc1OCc1ccccc1
• InChI: InChI=1S/C19H20N2O4/c20-14-10-16(19(23)24)21(11-14)18(22)15-8-4-5-9-17(15)25-12-13-6-2-1-3-7-13/h1-9,14,16H,10-12,20H2,(H,23,24)/t14-,16-/m0/s1
• InChIKey: QIPWSQLOCTWPPE-HOCLYGCPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-4-amino-1-[2-(benzyloxy)benzoyl]pyrrolidine-2-carboxylic acid
• IUPAC Traditional name: (2S,4S)-4-amino-1-[2-(benzyloxy)benzoyl]pyrrolidine-2-carboxylic acid
• Synonyms: (4S)-4-amino-1-[2-(benzyloxy)benzoyl]-L-proline

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.105906
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.58484817
• LogD (pH = 7.4): -0.5876541
• Log P: -0.5839736
• Molar Refractivity: 92.3519 cm^3
• Polarizability: 35.797073 Å^3
• Polar Surface Area: 92.86 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.95
• LOG S: -2.49
• Polar Surface Area: 92.86 Å^2
• Rotatable Bonds: 5