2-(2-{3-[4-(benzyloxy)phenyl]-2-{[(tert-butoxy)carbonyl]amino}propanamido}propanamido)hexanoic acid

• ChemBase ID: 188927
• Molecular Formular: C30H41N3O7
• Molecular Mass: 555.66244
• Monoisotopic Mass: 555.29445067
• SMILES: C(=O)(NC(C(=O)NC(C(=O)O)CCCC)C)C(NC(=O)OC(C)(C)C)Cc1ccc(OCc2ccccc2)cc1
• Canonical SMILES: CCCCC(C(=O)O)NC(=O)C(NC(=O)C(Cc1ccc(cc1)OCc1ccccc1)NC(=O)OC(C)(C)C)C
• InChI: InChI=1S/C30H41N3O7/c1-6-7-13-24(28(36)37)32-26(34)20(2)31-27(35)25(33-29(38)40-30(3,4)5)18-21-14-16-23(17-15-21)39-19-22-11-9-8-10-12-22/h8-12,14-17,20,24-25H,6-7,13,18-19H2,1-5H3,(H,31,35)(H,32,34)(H,33,38)(H,36,37)
• InChIKey: IWRKIHCCVLZYGK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-{3-[4-(benzyloxy)phenyl]-2-{[(tert-butoxy)carbonyl]amino}propanamido}propanamido)hexanoic acid
• IUPAC Traditional name: 2-(2-{3-[4-(benzyloxy)phenyl]-2-[(tert-butoxycarbonyl)amino]propanamido}propanamido)hexanoic acid

Database IDs

• PubChem SID: 164244837
• PubChem CID: 3737352

CALCULATED PROPERTIES

• Acid pKa: 3.9697065
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): 2.936549
• LogD (pH = 7.4): 1.2989454
• Log P: 4.475136
• Molar Refractivity: 149.3859 cm^3
• Polarizability: 58.606316 Å^3
• Polar Surface Area: 143.06 Å^2
• Rotatable Bonds: 16
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds