(2S)-2-[(2S)-2-({1-[(tert-butoxy)carbonyl]-4-phenylpiperidin-4-yl}formamido)propanamido]propanoic acid

• ChemBase ID: 212051
• Molecular Formular: C23H33N3O6
• Molecular Mass: 447.52462
• Monoisotopic Mass: 447.23693579
• SMILES: C(=O)(N1CCC(C(=O)N[C@H](C(=O)N[C@H](C(=O)O)C)C)(CC1)c1ccccc1)OC(C)(C)C
• Canonical SMILES: C[C@@H](C(=O)N[C@H](C(=O)O)C)NC(=O)C1(CCN(CC1)C(=O)OC(C)(C)C)c1ccccc1
• InChI: InChI=1S/C23H33N3O6/c1-15(18(27)24-16(2)19(28)29)25-20(30)23(17-9-7-6-8-10-17)11-13-26(14-12-23)21(31)32-22(3,4)5/h6-10,15-16H,11-14H2,1-5H3,(H,24,27)(H,25,30)(H,28,29)/t15-,16-/m0/s1
• InChIKey: YFECGJUZJGVOSH-HOTGVXAUSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164267961
• PubChem CID: 16404222

CALCULATED PROPERTIES

• Acid pKa: 3.6315396
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.08471878
• LogD (pH = 7.4): -1.5515686
• Log P: 1.7802055
• Molar Refractivity: 117.2612 cm^3
• Polarizability: 45.806786 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