(2S)-2-({1-[(2S)-2-{[(tert-butoxy)carbonyl]amino}propanoyl]piperidin-4-yl}formamido)-3-phenylpropanoic acid

• ChemBase ID: 202992
• Molecular Formular: C23H33N3O6
• Molecular Mass: 447.52462
• Monoisotopic Mass: 447.23693579
• SMILES: C(=O)(N1CCC(C(=O)N[C@H](C(=O)O)Cc2ccccc2)CC1)[C@@H](NC(=O)OC(C)(C)C)C
• Canonical SMILES: O=C(OC(C)(C)C)N[C@H](C(=O)N1CCC(CC1)C(=O)N[C@H](C(=O)O)Cc1ccccc1)C
• InChI: InChI=1S/C23H33N3O6/c1-15(24-22(31)32-23(2,3)4)20(28)26-12-10-17(11-13-26)19(27)25-18(21(29)30)14-16-8-6-5-7-9-16/h5-9,15,17-18H,10-14H2,1-4H3,(H,24,31)(H,25,27)(H,29,30)/t15-,18-/m0/s1
• InChIKey: XEFYLLYIUVFEEH-YJBOKZPZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-({1-[(2S)-2-{[(tert-butoxy)carbonyl]amino}propanoyl]piperidin-4-yl}formamido)-3-phenylpropanoic acid
• IUPAC Traditional name: (2S)-2-({1-[(2S)-2-[(tert-butoxycarbonyl)amino]propanoyl]piperidin-4-yl}formamido)-3-phenylpropanoic acid

Database IDs

• PubChem SID: 164258902
• PubChem CID: 16394712

CALCULATED PROPERTIES

• Acid pKa: 3.8605192
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.102930814
• LogD (pH = 7.4): -1.4868336
• Log P: 1.7467136
• Molar Refractivity: 117.2842 cm^3
• Polarizability: 45.808662 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