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

• ChemBase ID: 199105
• Molecular Formular: C19H33N3O6
• Molecular Mass: 399.48182
• Monoisotopic Mass: 399.23693579
• SMILES: C(=O)(N1CCC(C(=O)NCC(=O)O)CC1)[C@@H](NC(=O)OC(C)(C)C)CC(C)C
• Canonical SMILES: CC(C[C@@H](C(=O)N1CCC(CC1)C(=O)NCC(=O)O)NC(=O)OC(C)(C)C)C
• InChI: InChI=1S/C19H33N3O6/c1-12(2)10-14(21-18(27)28-19(3,4)5)17(26)22-8-6-13(7-9-22)16(25)20-11-15(23)24/h12-14H,6-11H2,1-5H3,(H,20,25)(H,21,27)(H,23,24)/t14-/m0/s1
• InChIKey: FREXSNUSNHANHJ-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164255015
• PubChem CID: 7086523

CALCULATED PROPERTIES

• Acid pKa: 3.6973376
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.0256573
• LogD (pH = 7.4): -2.5308156
• Log P: 0.7757332
• Molar Refractivity: 101.8449 cm^3
• Polarizability: 39.95216 Å^3
• Polar Surface Area: 125.04 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds