2-[2-({1-[(benzyloxy)carbonyl]pyrrolidin-2-yl}formamido)propanamido]-3-(methylsulfanyl)propanoic acid

• ChemBase ID: 189044
• Molecular Formular: C20H27N3O6S
• Molecular Mass: 437.50988
• Monoisotopic Mass: 437.1620566
• SMILES: N1(C(=O)OCc2ccccc2)C(C(=O)NC(C(=O)NC(C(=O)O)CSC)C)CCC1
• Canonical SMILES: CSCC(C(=O)O)NC(=O)C(NC(=O)C1CCCN1C(=O)OCc1ccccc1)C
• InChI: InChI=1S/C20H27N3O6S/c1-13(17(24)22-15(12-30-2)19(26)27)21-18(25)16-9-6-10-23(16)20(28)29-11-14-7-4-3-5-8-14/h3-5,7-8,13,15-16H,6,9-12H2,1-2H3,(H,21,25)(H,22,24)(H,26,27)
• InChIKey: NPQAQXMWDAMBJC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164244954
• PubChem CID: 5198066

CALCULATED PROPERTIES

• Acid pKa: 3.6559176
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.622298
• LogD (pH = 7.4): -2.103615
• Log P: 1.2190883
• Molar Refractivity: 110.8385 cm^3
• Polarizability: 43.38002 Å^3
• Polar Surface Area: 125.04 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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