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

• ChemBase ID: 213840
• Molecular Formular: C22H39N3O7S
• Molecular Mass: 489.62596
• Monoisotopic Mass: 489.2508716
• SMILES: N([C@H](C(=O)O)C(O)C)C(=O)[C@@H]1CC[C@@H](CNC(=O)[C@@H](NC(=O)OC(C)(C)C)CCSC)CC1
• Canonical SMILES: CSCC[C@@H](C(=O)NC[C@@H]1CC[C@H](CC1)C(=O)N[C@H](C(=O)O)C(O)C)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C22H39N3O7S/c1-13(26)17(20(29)30)25-18(27)15-8-6-14(7-9-15)12-23-19(28)16(10-11-33-5)24-21(31)32-22(2,3)4/h13-17,26H,6-12H2,1-5H3,(H,23,28)(H,24,31)(H,25,27)(H,29,30)/t13?,14-,15-,16-,17-/m0/s1
• InChIKey: RZCZBMXJNMINTF-QKSACFKYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164269750
• PubChem CID: 16405216

CALCULATED PROPERTIES

• Acid pKa: 3.94849
• H Acceptors: 6
• H Donor: 5
• LogD (pH = 5.5): -0.4073144
• LogD (pH = 7.4): -2.0361674
• Log P: 1.1517217
• Molar Refractivity: 124.4227 cm^3
• Polarizability: 49.167736 Å^3
• Polar Surface Area: 154.06 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds