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

• ChemBase ID: 214403
• Molecular Formular: C27H40N4O7
• Molecular Mass: 532.6291
• Monoisotopic Mass: 532.28969964
• 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(CC)C
• Canonical SMILES: CCC([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/C27H40N4O7/c1-6-17(2)21(22(33)29-19(23(34)35)16-20(28)32)30-24(36)27(18-10-8-7-9-11-18)12-14-31(15-13-27)25(37)38-26(3,4)5/h7-11,17,19,21H,6,12-16H2,1-5H3,(H2,28,32)(H,29,33)(H,30,36)(H,34,35)/t17?,19-,21-/m0/s1
• InChIKey: WHOAUWXAUMPDLA-LMBAYHJBSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164270313
• PubChem CID: 16405350

CALCULATED PROPERTIES

• Acid pKa: 3.7089763
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): -0.1266246
• LogD (pH = 7.4): -1.6383246
• Log P: 1.6635149
• Molar Refractivity: 138.7154 cm^3
• Polarizability: 54.40453 Å^3
• Polar Surface Area: 168.13 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds