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

• ChemBase ID: 210052
• Molecular Formular: C21H37N3O6S
• Molecular Mass: 459.59998
• Monoisotopic Mass: 459.24030692
• SMILES: C(=O)(N[C@H](C(=O)NC[C@@H]1CC[C@@H](C(=O)N[C@H](C(=O)O)C)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)C)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C21H37N3O6S/c1-13(19(27)28)23-17(25)15-8-6-14(7-9-15)12-22-18(26)16(10-11-31-5)24-20(29)30-21(2,3)4/h13-16H,6-12H2,1-5H3,(H,22,26)(H,23,25)(H,24,29)(H,27,28)/t13-,14-,15-,16-/m0/s1
• InChIKey: AAMBWUDHMWGQJO-VGWMRTNUSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164265962
• PubChem CID: 16403090

CALCULATED PROPERTIES

• Acid pKa: 4.076011
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): 0.34538203
• LogD (pH = 7.4): -1.3318186
• Log P: 1.7820567
• Molar Refractivity: 118.4602 cm^3
• Polarizability: 46.67327 Å^3
• Polar Surface Area: 133.83 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds