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

• ChemBase ID: 203801
• Molecular Formular: C18H31N3O6
• Molecular Mass: 385.45524
• Monoisotopic Mass: 385.22128573
• SMILES: C(=O)(N1CCC(C(=O)NCC(=O)O)CC1)[C@@H](NC(=O)OC(C)(C)C)C(C)C
• Canonical SMILES: CC([C@@H](C(=O)N1CCC(CC1)C(=O)NCC(=O)O)NC(=O)OC(C)(C)C)C
• InChI: InChI=1S/C18H31N3O6/c1-11(2)14(20-17(26)27-18(3,4)5)16(25)21-8-6-12(7-9-21)15(24)19-10-13(22)23/h11-12,14H,6-10H2,1-5H3,(H,19,24)(H,20,26)(H,22,23)/t14-/m0/s1
• InChIKey: GHXVMLHPINVQPG-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164259711
• PubChem CID: 7091584

CALCULATED PROPERTIES

• Acid pKa: 3.6973376
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.3922722
• LogD (pH = 7.4): -2.8974307
• 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