(2S)-2-({1-[(2S)-2-{[(tert-butoxy)carbonyl]amino}-3-phenylpropanoyl]piperidin-4-yl}formamido)-3-phenylpropanoic acid

• ChemBase ID: 203894
• Molecular Formular: C29H37N3O6
• Molecular Mass: 523.62058
• Monoisotopic Mass: 523.26823592
• SMILES: C(=O)(N1CCC(C(=O)N[C@H](C(=O)O)Cc2ccccc2)CC1)[C@@H](NC(=O)OC(C)(C)C)Cc1ccccc1
• Canonical SMILES: O=C(OC(C)(C)C)N[C@H](C(=O)N1CCC(CC1)C(=O)N[C@H](C(=O)O)Cc1ccccc1)Cc1ccccc1
• InChI: InChI=1S/C29H37N3O6/c1-29(2,3)38-28(37)31-23(18-20-10-6-4-7-11-20)26(34)32-16-14-22(15-17-32)25(33)30-24(27(35)36)19-21-12-8-5-9-13-21/h4-13,22-24H,14-19H2,1-3H3,(H,30,33)(H,31,37)(H,35,36)/t23-,24-/m0/s1
• InChIKey: DQYCZNHBIWELCW-ZEQRLZLVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-({1-[(2S)-2-{[(tert-butoxy)carbonyl]amino}-3-phenylpropanoyl]piperidin-4-yl}formamido)-3-phenylpropanoic acid
• IUPAC Traditional name: (2S)-2-({1-[(2S)-2-[(tert-butoxycarbonyl)amino]-3-phenylpropanoyl]piperidin-4-yl}formamido)-3-phenylpropanoic acid

Database IDs

• PubChem SID: 164259804
• PubChem CID: 16400991

CALCULATED PROPERTIES

• Polarizability: 55.355644 Å^3
• Polar Surface Area: 125.04 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false
• Acid pKa: 3.8605192
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.7592572
• LogD (pH = 7.4): 0.16949281
• Log P: 3.40304
• Molar Refractivity: 141.9032 cm^3

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds