(2S)-2-({1-[(2S)-2-{[(tert-butoxy)carbonyl]amino}-3-(1H-indol-3-yl)propanoyl]piperidin-4-yl}formamido)-2-phenylacetic acid

• ChemBase ID: 205761
• Molecular Formular: C30H36N4O6
• Molecular Mass: 548.63004
• Monoisotopic Mass: 548.26348489
• SMILES: c1(c[nH]c2c1cccc2)C[C@@H](C(=O)N1CCC(C(=O)N[C@H](C(=O)O)c2ccccc2)CC1)NC(=O)OC(C)(C)C
• Canonical SMILES: O=C(OC(C)(C)C)N[C@H](C(=O)N1CCC(CC1)C(=O)N[C@@H](c1ccccc1)C(=O)O)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C30H36N4O6/c1-30(2,3)40-29(39)32-24(17-21-18-31-23-12-8-7-11-22(21)23)27(36)34-15-13-20(14-16-34)26(35)33-25(28(37)38)19-9-5-4-6-10-19/h4-12,18,20,24-25,31H,13-17H2,1-3H3,(H,32,39)(H,33,35)(H,37,38)/t24-,25-/m0/s1
• InChIKey: FMEPNFRVNPJVGF-DQEYMECFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-({1-[(2S)-2-{[(tert-butoxy)carbonyl]amino}-3-(1H-indol-3-yl)propanoyl]piperidin-4-yl}formamido)-2-phenylacetic acid
• IUPAC Traditional name: (S)-({1-[(2S)-2-[(tert-butoxycarbonyl)amino]-3-(1H-indol-3-yl)propanoyl]piperidin-4-yl}formamido)(phenyl)acetic acid

Database IDs

• PubChem SID: 164261671
• PubChem CID: 16401441

CALCULATED PROPERTIES

• Acid pKa: 3.7056599
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): 1.4197916
• LogD (pH = 7.4): -0.09004894
• Log P: 3.2131407
• Molar Refractivity: 148.2347 cm^3
• Polarizability: 58.6932 Å^3
• Polar Surface Area: 140.83 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds