(2S)-4-methyl-2-{[(1r,4r)-4-{[(2R)-2-{[(tert-butoxy)carbonyl]amino}propanamido]methyl}cyclohexyl]formamido}pentanoic acid

• ChemBase ID: 213229
• Molecular Formular: C22H39N3O6
• Molecular Mass: 441.56156
• Monoisotopic Mass: 441.28388598
• SMILES: C(=O)(N[C@@H](C(=O)NC[C@H]1CC[C@H](C(=O)N[C@H](C(=O)O)CC(C)C)CC1)C)OC(C)(C)C
• Canonical SMILES: CC(C[C@@H](C(=O)O)NC(=O)[C@@H]1CC[C@H](CC1)CNC(=O)[C@H](NC(=O)OC(C)(C)C)C)C
• InChI: InChI=1S/C22H39N3O6/c1-13(2)11-17(20(28)29)25-19(27)16-9-7-15(8-10-16)12-23-18(26)14(3)24-21(30)31-22(4,5)6/h13-17H,7-12H2,1-6H3,(H,23,26)(H,24,30)(H,25,27)(H,28,29)/t14-,15-,16-,17+/m1/s1
• InChIKey: KPZYKZKTIXZRHP-VQHPVUNQSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164269139
• PubChem CID: 16404935

CALCULATED PROPERTIES

• Acid pKa: 4.2369833
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): 1.1009632
• LogD (pH = 7.4): -0.6232349
• Log P: 2.3847384
• Molar Refractivity: 115.0451 cm^3
• Polarizability: 45.438362 Å^3
• Polar Surface Area: 133.83 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds