(2S)-2-{[1-(2-{[(tert-butoxy)carbonyl]amino}acetyl)piperidin-4-yl]formamido}-3-methylbutanoic acid

• ChemBase ID: 203324
• Molecular Formular: C18H31N3O6
• Molecular Mass: 385.45524
• Monoisotopic Mass: 385.22128573
• SMILES: N(C(=O)C1CCN(C(=O)CNC(=O)OC(C)(C)C)CC1)[C@H](C(=O)O)C(C)C
• Canonical SMILES: O=C(OC(C)(C)C)NCC(=O)N1CCC(CC1)C(=O)N[C@H](C(=O)O)C(C)C
• InChI: InChI=1S/C18H31N3O6/c1-11(2)14(16(24)25)20-15(23)12-6-8-21(9-7-12)13(22)10-19-17(26)27-18(3,4)5/h11-12,14H,6-10H2,1-5H3,(H,19,26)(H,20,23)(H,24,25)/t14-/m0/s1
• InChIKey: PZUDBSCCDVXBGD-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{[1-(2-{[(tert-butoxy)carbonyl]amino}acetyl)piperidin-4-yl]formamido}-3-methylbutanoic acid
• IUPAC Traditional name: (2S)-2-[(1-{2-[(tert-butoxycarbonyl)amino]acetyl}piperidin-4-yl)formamido]-3-methylbutanoic acid

Database IDs

• PubChem SID: 164259234
• PubChem CID: 7091429

CALCULATED PROPERTIES

• Acid pKa: 3.8755312
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.2202171
• LogD (pH = 7.4): -2.8169665
• Log P: 0.4091182
• Molar Refractivity: 97.1669 cm^3
• Polarizability: 38.126244 Å^3
• Polar Surface Area: 125.04 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds