(2S)-4-(methylsulfanyl)-2-{[(1r,4r)-4-{[(2S)-2-{[(tert-butoxy)carbonyl]amino}-4-(methylsulfanyl)butanamido]methyl}cyclohexyl]formamido}butanoic acid

• ChemBase ID: 211644
• Molecular Formular: C23H41N3O6S2
• Molecular Mass: 519.71814
• Monoisotopic Mass: 519.24367805
• SMILES: C(=O)(N[C@H](C(=O)NC[C@H]1CC[C@H](C(=O)N[C@H](C(=O)O)CCSC)CC1)CCSC)OC(C)(C)C
• Canonical SMILES: CSCC[C@@H](C(=O)NC[C@@H]1CC[C@H](CC1)C(=O)N[C@H](C(=O)O)CCSC)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C23H41N3O6S2/c1-23(2,3)32-22(31)26-17(10-12-33-4)20(28)24-14-15-6-8-16(9-7-15)19(27)25-18(21(29)30)11-13-34-5/h15-18H,6-14H2,1-5H3,(H,24,28)(H,25,27)(H,26,31)(H,29,30)/t15-,16-,17-,18-/m0/s1
• InChIKey: PVGJWUMOTUCBBG-XSLAGTTESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-4-(methylsulfanyl)-2-{[(1r,4r)-4-{[(2S)-2-{[(tert-butoxy)carbonyl]amino}-4-(methylsulfanyl)butanamido]methyl}cyclohexyl]formamido}butanoic acid
• IUPAC Traditional name: (2S)-4-(methylsulfanyl)-2-{[(1r,4r)-4-{[(2S)-2-[(tert-butoxycarbonyl)amino]-4-(methylsulfanyl)butanamido]methyl}cyclohexyl]formamido}butanoic acid

Database IDs

• PubChem SID: 164267554
• PubChem CID: 16403990

CALCULATED PROPERTIES

• Acid pKa: 4.1186705
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): 1.0375131
• LogD (pH = 7.4): -0.6536472
• Log P: 2.433485
• Molar Refractivity: 135.5489 cm^3
• Polarizability: 53.39975 Å^3
• Polar Surface Area: 133.83 Å^2
• Rotatable Bonds: 15
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds