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

• ChemBase ID: 212305
• Molecular Formular: C25H37N3O6S
• Molecular Mass: 507.64278
• Monoisotopic Mass: 507.24030692
• SMILES: C(=O)(N1CCC(C(=O)N[C@H](C(=O)N[C@H](C(=O)O)CCSC)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)C
• InChI: InChI=1S/C25H37N3O6S/c1-17(20(29)27-19(21(30)31)11-16-35-5)26-22(32)25(18-9-7-6-8-10-18)12-14-28(15-13-25)23(33)34-24(2,3)4/h6-10,17,19H,11-16H2,1-5H3,(H,26,32)(H,27,29)(H,30,31)/t17-,19-/m0/s1
• InChIKey: FEFNBLCJYQDJLI-HKUYNNGSSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164268215
• PubChem CID: 16404379

CALCULATED PROPERTIES

• Acid pKa: 3.724569
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.6565634
• LogD (pH = 7.4): -0.8637759
• Log P: 2.431634
• Molar Refractivity: 134.3499 cm^3
• Polarizability: 52.537434 Å^3
• Polar Surface Area: 125.04 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds