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

• ChemBase ID: 201289
• Molecular Formular: C27H38N4O6S
• Molecular Mass: 546.67882
• Monoisotopic Mass: 546.25120596
• SMILES: c1(c[nH]c2c1cccc2)C[C@H](NC(=O)C1CCN(C(=O)[C@@H](NC(=O)OC(C)(C)C)CCSC)CC1)C(=O)O
• Canonical SMILES: CSCC[C@@H](C(=O)N1CCC(CC1)C(=O)N[C@H](C(=O)O)Cc1c[nH]c2c1cccc2)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C27H38N4O6S/c1-27(2,3)37-26(36)30-21(11-14-38-4)24(33)31-12-9-17(10-13-31)23(32)29-22(25(34)35)15-18-16-28-20-8-6-5-7-19(18)20/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: YXJUOCYUJALUOP-VXKWHMMOSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164257199
• PubChem CID: 16399820

CALCULATED PROPERTIES

• Acid pKa: 3.9423327
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): 0.93197346
• LogD (pH = 7.4): -0.6943086
• Log P: 2.496904
• Molar Refractivity: 145.4594 cm^3
• Polarizability: 57.706203 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