(2S)-2-[(2S)-2-({1-[(tert-butoxy)carbonyl]-4-phenylpiperidin-4-yl}formamido)-4-methylpentanamido]-4-(methylsulfanyl)butanoic acid

• ChemBase ID: 213870
• Molecular Formular: C28H43N3O6S
• Molecular Mass: 549.72252
• Monoisotopic Mass: 549.28725711
• SMILES: C(=O)(N1CCC(C(=O)N[C@H](C(=O)N[C@H](C(=O)O)CCSC)CC(C)C)(CC1)c1ccccc1)OC(C)(C)C
• Canonical SMILES: CSCC[C@@H](C(=O)O)NC(=O)[C@@H](NC(=O)C1(CCN(CC1)C(=O)OC(C)(C)C)c1ccccc1)CC(C)C
• InChI: InChI=1S/C28H43N3O6S/c1-19(2)18-22(23(32)29-21(24(33)34)12-17-38-6)30-25(35)28(20-10-8-7-9-11-20)13-15-31(16-14-28)26(36)37-27(3,4)5/h7-11,19,21-22H,12-18H2,1-6H3,(H,29,32)(H,30,35)(H,33,34)/t21-,22-/m0/s1
• InChIKey: VXOKXCPFBLTWDK-VXKWHMMOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-[(2S)-2-({1-[(tert-butoxy)carbonyl]-4-phenylpiperidin-4-yl}formamido)-4-methylpentanamido]-4-(methylsulfanyl)butanoic acid
• IUPAC Traditional name: (2S)-2-[(2S)-2-{[1-(tert-butoxycarbonyl)-4-phenylpiperidin-4-yl]formamido}-4-methylpentanamido]-4-(methylsulfanyl)butanoic acid

Database IDs

• PubChem SID: 164269780
• PubChem CID: 16405221

CALCULATED PROPERTIES

• Acid pKa: 3.875058
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 2.0559978
• LogD (pH = 7.4): 0.45944294
• Log P: 3.685744
• Molar Refractivity: 148.0235 cm^3
• Polarizability: 58.04147 Å^3
• Polar Surface Area: 125.04 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds