(2R)-2-[(2R)-2-({1-[(tert-butoxy)carbonyl]-4-phenylpiperidin-4-yl}formamido)-3-methylbutanamido]-3-carbamoylpropanoic acid

• ChemBase ID: 214311
• Molecular Formular: C26H38N4O7
• Molecular Mass: 518.60252
• Monoisotopic Mass: 518.27404958
• SMILES: C(=O)(C1(CCN(C(=O)OC(C)(C)C)CC1)c1ccccc1)N[C@@H](C(=O)N[C@H](CC(=O)N)C(=O)O)C(C)C
• Canonical SMILES: CC([C@H](C(=O)N[C@@H](C(=O)O)CC(=O)N)NC(=O)C1(CCN(CC1)C(=O)OC(C)(C)C)c1ccccc1)C
• InChI: InChI=1S/C26H38N4O7/c1-16(2)20(21(32)28-18(22(33)34)15-19(27)31)29-23(35)26(17-9-7-6-8-10-17)11-13-30(14-12-26)24(36)37-25(3,4)5/h6-10,16,18,20H,11-15H2,1-5H3,(H2,27,31)(H,28,32)(H,29,35)(H,33,34)/t18-,20-/m1/s1
• InChIKey: PINOSKUWZDNSAQ-UYAOXDASSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-[(2R)-2-({1-[(tert-butoxy)carbonyl]-4-phenylpiperidin-4-yl}formamido)-3-methylbutanamido]-3-carbamoylpropanoic acid
• IUPAC Traditional name: (2R)-2-[(2R)-2-{[1-(tert-butoxycarbonyl)-4-phenylpiperidin-4-yl]formamido}-3-methylbutanamido]-3-carbamoylpropanoic acid

Database IDs

• PubChem SID: 164270221
• PubChem CID: 16405331

CALCULATED PROPERTIES

• Acid pKa: 3.65597
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): -0.62239486
• LogD (pH = 7.4): -2.103738
• Log P: 1.2189462
• Molar Refractivity: 134.1144 cm^3
• Polarizability: 52.573677 Å^3
• Polar Surface Area: 168.13 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds