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

• ChemBase ID: 203645
• Molecular Formular: C26H36N4O6S
• Molecular Mass: 532.65224
• Monoisotopic Mass: 532.23555589
• SMILES: c1(c[nH]c2c1cccc2)C[C@@H](C(=O)N1CCC(C(=O)N[C@H](C(=O)O)CSC)CC1)NC(=O)OC(C)(C)C
• Canonical SMILES: CSC[C@@H](C(=O)O)NC(=O)C1CCN(CC1)C(=O)[C@H](Cc1c[nH]c2c1cccc2)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C26H36N4O6S/c1-26(2,3)36-25(35)29-20(13-17-14-27-19-8-6-5-7-18(17)19)23(32)30-11-9-16(10-12-30)22(31)28-21(15-37-4)24(33)34/h5-8,14,16,20-21,27H,9-13,15H2,1-4H3,(H,28,31)(H,29,35)(H,33,34)/t20-,21-/m0/s1
• InChIKey: GUNUYMOMONLIRV-SFTDATJTSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164259555
• PubChem CID: 16400845

CALCULATED PROPERTIES

• Acid pKa: 3.7582207
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): 0.53846645
• LogD (pH = 7.4): -1.000042
• Log P: 2.2810369
• Molar Refractivity: 140.748 cm^3
• Polarizability: 55.870457 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