methyl 2-[(2S)-2-{[2-(4-methoxybenzamido)phenyl]formamido}-3-methylbutanamido]benzoate

• ChemBase ID: 187447
• Molecular Formular: C28H29N3O6
• Molecular Mass: 503.54636
• Monoisotopic Mass: 503.20563566
• SMILES: C(=O)(N[C@H](C(=O)Nc1c(C(=O)OC)cccc1)C(C)C)c1c(NC(=O)c2ccc(cc2)OC)cccc1
• Canonical SMILES: COc1ccc(cc1)C(=O)Nc1ccccc1C(=O)N[C@H](C(=O)Nc1ccccc1C(=O)OC)C(C)C
• InChI: InChI=1S/C28H29N3O6/c1-17(2)24(27(34)30-23-12-8-6-10-21(23)28(35)37-4)31-26(33)20-9-5-7-11-22(20)29-25(32)18-13-15-19(36-3)16-14-18/h5-17,24H,1-4H3,(H,29,32)(H,30,34)(H,31,33)/t24-/m0/s1
• InChIKey: KRCLKJGVXAUGSJ-DEOSSOPVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-[(2S)-2-{[2-(4-methoxybenzamido)phenyl]formamido}-3-methylbutanamido]benzoate
• IUPAC Traditional name: methyl 2-[(2S)-2-{[2-(4-methoxybenzamido)phenyl]formamido}-3-methylbutanamido]benzoate

Database IDs

• PubChem SID: 164243357
• PubChem CID: 9542488

CALCULATED PROPERTIES

• Acid pKa: 10.703108
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 5.653795
• LogD (pH = 7.4): 5.653592
• Log P: 5.653797
• Molar Refractivity: 141.9065 cm^3
• Polarizability: 52.727573 Å^3
• Polar Surface Area: 122.83 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds