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

• ChemBase ID: 212979
• Molecular Formular: C24H25N3O5
• Molecular Mass: 435.4724
• Monoisotopic Mass: 435.17942092
• SMILES: N1(C(=O)OCc2ccccc2)C(C(=O)NC(C(=O)O)Cc2c[nH]c3c2cccc3)CCC1
• Canonical SMILES: O=C(C1CCCN1C(=O)OCc1ccccc1)NC(C(=O)O)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C24H25N3O5/c28-22(21-11-6-12-27(21)24(31)32-15-16-7-2-1-3-8-16)26-20(23(29)30)13-17-14-25-19-10-5-4-9-18(17)19/h1-5,7-10,14,20-21,25H,6,11-13,15H2,(H,26,28)(H,29,30)
• InChIKey: ARWHUMQJGCILIR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164268889
• PubChem CID: 4966337

CALCULATED PROPERTIES

• Acid pKa: 3.8623576
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.4331383
• LogD (pH = 7.4): -0.15749723
• Log P: 3.0751345
• Molar Refractivity: 116.8693 cm^3
• Polarizability: 46.429176 Å^3
• Polar Surface Area: 111.73 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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