methyl 2-(2-{[(benzyloxy)carbonyl]amino}-3-methylbutanamido)-3-phenylpropanoate

• ChemBase ID: 185832
• Molecular Formular: C23H28N2O5
• Molecular Mass: 412.47882
• Monoisotopic Mass: 412.19982201
• SMILES: C(=O)(NC(C(=O)OC)Cc1ccccc1)C(NC(=O)OCc1ccccc1)C(C)C
• Canonical SMILES: COC(=O)C(NC(=O)C(C(C)C)NC(=O)OCc1ccccc1)Cc1ccccc1
• InChI: InChI=1S/C23H28N2O5/c1-16(2)20(25-23(28)30-15-18-12-8-5-9-13-18)21(26)24-19(22(27)29-3)14-17-10-6-4-7-11-17/h4-13,16,19-20H,14-15H2,1-3H3,(H,24,26)(H,25,28)
• InChIKey: LCLXBNDAOUUZSN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(2-{[(benzyloxy)carbonyl]amino}-3-methylbutanamido)-3-phenylpropanoate
• IUPAC Traditional name: methyl 2-(2-{[(benzyloxy)carbonyl]amino}-3-methylbutanamido)-3-phenylpropanoate

Database IDs

• PubChem SID: 164241742
• PubChem CID: 3715914

CALCULATED PROPERTIES

• Acid pKa: 12.221341
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.737096
• LogD (pH = 7.4): 3.7370903
• Log P: 3.737096
• Molar Refractivity: 111.8584 cm^3
• Polarizability: 44.05922 Å^3
• Polar Surface Area: 93.73 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds