2-({1-[(benzyloxy)carbonyl]pyrrolidin-2-yl}formamido)-2-phenylacetic acid

• ChemBase ID: 189709
• Molecular Formular: C21H22N2O5
• Molecular Mass: 382.40978
• Monoisotopic Mass: 382.15287181
• SMILES: N1(C(=O)OCc2ccccc2)C(C(=O)NC(C(=O)O)c2ccccc2)CCC1
• Canonical SMILES: O=C(N1CCCC1C(=O)NC(c1ccccc1)C(=O)O)OCc1ccccc1
• InChI: InChI=1S/C21H22N2O5/c24-19(22-18(20(25)26)16-10-5-2-6-11-16)17-12-7-13-23(17)21(27)28-14-15-8-3-1-4-9-15/h1-6,8-11,17-18H,7,12-14H2,(H,22,24)(H,25,26)
• InChIKey: HQURCQXSIORDKI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({1-[(benzyloxy)carbonyl]pyrrolidin-2-yl}formamido)-2-phenylacetic acid
• IUPAC Traditional name: ({1-[(benzyloxy)carbonyl]pyrrolidin-2-yl}formamido)(phenyl)acetic acid

Database IDs

• PubChem SID: 164245619
• PubChem CID: 3355424

CALCULATED PROPERTIES

• Acid pKa: 3.6213644
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.81296724
• LogD (pH = 7.4): -0.6477549
• Log P: 2.6877112
• Molar Refractivity: 101.0278 cm^3
• Polarizability: 39.411358 Å^3
• Polar Surface Area: 95.94 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Diastereomers
• Classification: Derivatives & analogs of Natural Compounds