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

• ChemBase ID: 203527
• Molecular Formular: C28H40N4O6
• Molecular Mass: 528.6404
• Monoisotopic Mass: 528.29478502
• SMILES: C(=O)(N1CCC(C(=O)N[C@H](C(=O)O)Cc2c[nH]c3c2cccc3)CC1)[C@@H](NC(=O)OC(C)(C)C)C(CC)C
• Canonical SMILES: CCC([C@@H](C(=O)N1CCC(CC1)C(=O)N[C@H](C(=O)O)Cc1c[nH]c2c1cccc2)NC(=O)OC(C)(C)C)C
• InChI: InChI=1S/C28H40N4O6/c1-6-17(2)23(31-27(37)38-28(3,4)5)25(34)32-13-11-18(12-14-32)24(33)30-22(26(35)36)15-19-16-29-21-10-8-7-9-20(19)21/h7-10,16-18,22-23,29H,6,11-15H2,1-5H3,(H,30,33)(H,31,37)(H,35,36)/t17?,22-,23-/m0/s1
• InChIKey: OFCYDDAWWJZLLV-CNZKWUBKSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164259437
• PubChem CID: 16400782

CALCULATED PROPERTIES

• Acid pKa: 3.9423327
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): 1.6126089
• LogD (pH = 7.4): -0.013673047
• Log P: 3.1775396
• Molar Refractivity: 141.9673 cm^3
• Polarizability: 56.479053 Å^3
• Polar Surface Area: 140.83 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds