benzyl 6-[(4R)-4-[(2R)-2-{[(tert-butoxy)carbonyl]amino}propanamido]-4-carbamoylbutanamido]hexanoate

• ChemBase ID: 181802
• Molecular Formular: C26H40N4O7
• Molecular Mass: 520.6184
• Monoisotopic Mass: 520.28969964
• SMILES: C(=O)(N[C@@H](C(=O)N[C@@H](C(=O)N)CCC(=O)NCCCCCC(=O)OCc1ccccc1)C)OC(C)(C)C
• Canonical SMILES: O=C(CC[C@H](C(=O)N)NC(=O)[C@H](NC(=O)OC(C)(C)C)C)NCCCCCC(=O)OCc1ccccc1
• InChI: InChI=1S/C26H40N4O7/c1-18(29-25(35)37-26(2,3)4)24(34)30-20(23(27)33)14-15-21(31)28-16-10-6-9-13-22(32)36-17-19-11-7-5-8-12-19/h5,7-8,11-12,18,20H,6,9-10,13-17H2,1-4H3,(H2,27,33)(H,28,31)(H,29,35)(H,30,34)/t18-,20-/m1/s1
• InChIKey: MVVFYQHHEKOACW-UYAOXDASSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl 6-[(4R)-4-[(2R)-2-{[(tert-butoxy)carbonyl]amino}propanamido]-4-carbamoylbutanamido]hexanoate
• IUPAC Traditional name: benzyl 6-[(4R)-4-[(2R)-2-[(tert-butoxycarbonyl)amino]propanamido]-4-carbamoylbutanamido]hexanoate

Database IDs

• PubChem SID: 164237712
• PubChem CID: 16395287

CALCULATED PROPERTIES

• Acid pKa: 12.479143
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): 1.3966683
• LogD (pH = 7.4): 1.3966657
• Log P: 1.3966689
• Molar Refractivity: 136.1219 cm^3
• Polarizability: 53.531235 Å^3
• Polar Surface Area: 165.92 Å^2
• Rotatable Bonds: 18
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Description: *D-isomer
• Classification: Rare Derivatives of Natural Compounds