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

• ChemBase ID: 203119
• Molecular Formular: C20H35N3O6
• Molecular Mass: 413.5084
• Monoisotopic Mass: 413.25258586
• SMILES: C(=O)(N1CCC(C(=O)N[C@H](C(=O)O)CC(C)C)CC1)[C@@H](NC(=O)OC(C)(C)C)C
• Canonical SMILES: CC(C[C@@H](C(=O)O)NC(=O)C1CCN(CC1)C(=O)[C@@H](NC(=O)OC(C)(C)C)C)C
• InChI: InChI=1S/C20H35N3O6/c1-12(2)11-15(18(26)27)22-16(24)14-7-9-23(10-8-14)17(25)13(3)21-19(28)29-20(4,5)6/h12-15H,7-11H2,1-6H3,(H,21,28)(H,22,24)(H,26,27)/t13-,15-/m0/s1
• InChIKey: XLFXJIVWDVDXLE-ZFWWWQNUSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164259029
• PubChem CID: 7091357

CALCULATED PROPERTIES

• Acid pKa: 3.940577
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.22213349
• LogD (pH = 7.4): -1.8476696
• Log P: 1.3444974
• Molar Refractivity: 106.3388 cm^3
• Polarizability: 41.779587 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