4-({1-[(benzyloxy)carbonyl]pyrrolidin-2-yl}formamido)-3-phenylbutanoic acid

• ChemBase ID: 189763
• Molecular Formular: C23H26N2O5
• Molecular Mass: 410.46294
• Monoisotopic Mass: 410.18417194
• SMILES: N1(C(=O)OCc2ccccc2)C(C(=O)NCC(CC(=O)O)c2ccccc2)CCC1
• Canonical SMILES: OC(=O)CC(c1ccccc1)CNC(=O)C1CCCN1C(=O)OCc1ccccc1
• InChI: InChI=1S/C23H26N2O5/c26-21(27)14-19(18-10-5-2-6-11-18)15-24-22(28)20-12-7-13-25(20)23(29)30-16-17-8-3-1-4-9-17/h1-6,8-11,19-20H,7,12-16H2,(H,24,28)(H,26,27)
• InChIKey: YWCMVBHNMHKDLX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-({1-[(benzyloxy)carbonyl]pyrrolidin-2-yl}formamido)-3-phenylbutanoic acid
• IUPAC Traditional name: 4-({1-[(benzyloxy)carbonyl]pyrrolidin-2-yl}formamido)-3-phenylbutanoic acid

Database IDs

• PubChem SID: 164245673
• PubChem CID: 3256466

CALCULATED PROPERTIES

• Acid pKa: 4.271532
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.524497
• LogD (pH = 7.4): -0.20780227
• Log P: 2.7757325
• Molar Refractivity: 110.6909 cm^3
• Polarizability: 43.08645 Å^3
• Polar Surface Area: 95.94 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Diastereomers
• Classification: Rare Derivatives of Natural Compounds