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

• ChemBase ID: 213189
• Molecular Formular: C22H39N3O7
• Molecular Mass: 457.56096
• Monoisotopic Mass: 457.2788006
• 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)C(C)C)CC1
• Canonical SMILES: O=C(OC(C)(C)C)N[C@H](C(=O)NC[C@@H]1CC[C@H](CC1)C(=O)N[C@H](C(=O)O)C(O)C)C(C)C
• InChI: InChI=1S/C22H39N3O7/c1-12(2)16(25-21(31)32-22(4,5)6)19(28)23-11-14-7-9-15(10-8-14)18(27)24-17(13(3)26)20(29)30/h12-17,26H,7-11H2,1-6H3,(H,23,28)(H,24,27)(H,25,31)(H,29,30)/t13?,14-,15-,16-,17-/m0/s1
• InChIKey: BFFAQLJHVQCQBQ-QKSACFKYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164269099
• PubChem CID: 16404907

CALCULATED PROPERTIES

• Acid pKa: 3.94849
• H Acceptors: 6
• H Donor: 5
• LogD (pH = 5.5): -0.17124756
• LogD (pH = 7.4): -1.8001006
• Log P: 1.3877885
• Molar Refractivity: 116.3296 cm^3
• Polarizability: 46.103214 Å^3
• Polar Surface Area: 154.06 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds