(2R)-2-({1-[(tert-butoxy)carbonyl]piperidin-4-yl}formamido)-4-(methylsulfanyl)butanoic acid

• ChemBase ID: 199220
• Molecular Formular: C16H28N2O5S
• Molecular Mass: 360.46892
• Monoisotopic Mass: 360.17189301
• SMILES: C(=O)(N1CCC(C(=O)N[C@@H](C(=O)O)CCSC)CC1)OC(C)(C)C
• Canonical SMILES: CSCC[C@H](C(=O)O)NC(=O)C1CCN(CC1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C16H28N2O5S/c1-16(2,3)23-15(22)18-8-5-11(6-9-18)13(19)17-12(14(20)21)7-10-24-4/h11-12H,5-10H2,1-4H3,(H,17,19)(H,20,21)/t12-/m1/s1
• InChIKey: PSOVYVGYEXTOIY-GFCCVEGCSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164255130
• PubChem CID: 1742307

CALCULATED PROPERTIES

• Acid pKa: 3.777578
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.44555002
• LogD (pH = 7.4): -1.9942153
• Log P: 1.2783346
• Molar Refractivity: 92.4565 cm^3
• Polarizability: 36.245712 Å^3
• Polar Surface Area: 95.94 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds