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

• ChemBase ID: 203130
• Molecular Formular: C27H38N4O6S
• Molecular Mass: 546.67882
• Monoisotopic Mass: 546.25120596
• SMILES: c1(c[nH]c2c1cccc2)C[C@@H](C(=O)N1CCC(C(=O)N[C@H](C(=O)O)CCSC)CC1)NC(=O)OC(C)(C)C
• Canonical SMILES: CSCC[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/C27H38N4O6S/c1-27(2,3)37-26(36)30-22(15-18-16-28-20-8-6-5-7-19(18)20)24(33)31-12-9-17(10-13-31)23(32)29-21(25(34)35)11-14-38-4/h5-8,16-17,21-22,28H,9-15H2,1-4H3,(H,29,32)(H,30,36)(H,34,35)/t21-,22-/m0/s1
• InChIKey: NXROWZGCBRKSDH-VXKWHMMOSA-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)-4-(methylsulfanyl)butanoic acid
• IUPAC Traditional name: (2S)-2-({1-[(2S)-2-[(tert-butoxycarbonyl)amino]-3-(1H-indol-3-yl)propanoyl]piperidin-4-yl}formamido)-4-(methylsulfanyl)butanoic acid

Database IDs

• PubChem SID: 164259040
• PubChem CID: 16400551

CALCULATED PROPERTIES

• Acid pKa: 3.836211
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): 0.8296471
• LogD (pH = 7.4): -0.74848706
• Log P: 2.496904
• Molar Refractivity: 145.4594 cm^3
• Polarizability: 57.706207 Å^3
• Polar Surface Area: 140.83 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds