(2S)-3-methyl-2-{[(1r,4r)-4-{[(2S)-2-{[(tert-butoxy)carbonyl]amino}-4-(methylsulfanyl)butanamido]methyl}cyclohexyl]formamido}butanoic acid

• ChemBase ID: 212175
• Molecular Formular: C23H41N3O6S
• Molecular Mass: 487.65314
• Monoisotopic Mass: 487.27160705
• SMILES: N(C(=O)[C@@H]1CC[C@@H](CNC(=O)[C@@H](NC(=O)OC(C)(C)C)CCSC)CC1)[C@H](C(=O)O)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)C(C)C)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C23H41N3O6S/c1-14(2)18(21(29)30)26-19(27)16-9-7-15(8-10-16)13-24-20(28)17(11-12-33-6)25-22(31)32-23(3,4)5/h14-18H,7-13H2,1-6H3,(H,24,28)(H,25,31)(H,26,27)(H,29,30)/t15-,16-,17-,18-/m0/s1
• InChIKey: TYRDUZJIWSFRSM-XSLAGTTESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-3-methyl-2-{[(1r,4r)-4-{[(2S)-2-{[(tert-butoxy)carbonyl]amino}-4-(methylsulfanyl)butanamido]methyl}cyclohexyl]formamido}butanoic acid
• IUPAC Traditional name: (2S)-3-methyl-2-{[(1r,4r)-4-{[(2S)-2-[(tert-butoxycarbonyl)amino]-4-(methylsulfanyl)butanamido]methyl}cyclohexyl]formamido}butanoic acid

Database IDs

• PubChem SID: 164268085
• PubChem CID: 16404301

CALCULATED PROPERTIES

• Acid pKa: 4.184742
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): 1.3363572
• LogD (pH = 7.4): -0.3742677
• Log P: 2.6695518
• Molar Refractivity: 127.4558 cm^3
• Polarizability: 50.334602 Å^3
• Polar Surface Area: 133.83 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds