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

• ChemBase ID: 203664
• Molecular Formular: C26H36N4O7
• Molecular Mass: 516.58664
• Monoisotopic Mass: 516.25839951
• SMILES: N([C@H](C(=O)O)C(O)C)C(=O)C1CCN(C(=O)[C@@H](NC(=O)OC(C)(C)C)Cc2c[nH]c3c2cccc3)CC1
• Canonical SMILES: O=C(OC(C)(C)C)N[C@H](C(=O)N1CCC(CC1)C(=O)N[C@H](C(=O)O)C(O)C)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C26H36N4O7/c1-15(31)21(24(34)35)29-22(32)16-9-11-30(12-10-16)23(33)20(28-25(36)37-26(2,3)4)13-17-14-27-19-8-6-5-7-18(17)19/h5-8,14-16,20-21,27,31H,9-13H2,1-4H3,(H,28,36)(H,29,32)(H,34,35)/t15?,20-,21-/m0/s1
• InChIKey: MEDFAQGSENSRJO-LBTAZEDMSA-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)-3-hydroxybutanoic acid
• IUPAC Traditional name: (2S)-2-({1-[(2S)-2-[(tert-butoxycarbonyl)amino]-3-(1H-indol-3-yl)propanoyl]piperidin-4-yl}formamido)-3-hydroxybutanoic acid

Database IDs

• PubChem SID: 164259574
• PubChem CID: 16400857

CALCULATED PROPERTIES

• Acid pKa: 3.6550534
• H Acceptors: 6
• H Donor: 5
• LogD (pH = 5.5): -0.62711275
• LogD (pH = 7.4): -2.1078992
• Log P: 1.2151407
• Molar Refractivity: 134.3332 cm^3
• Polarizability: 53.45237 Å^3
• Polar Surface Area: 161.06 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds