(2R)-2-{2-[2-({6-oxo-6H,7H,8H,9H,10H-cyclohexa[c]chromen-3-yl}oxy)acetamido]acetamido}-3-phenylpropanoic acid

• ChemBase ID: 193248
• Molecular Formular: C26H26N2O7
• Molecular Mass: 478.49384
• Monoisotopic Mass: 478.17400118
• SMILES: c1(=O)c2c(c3c(o1)cc(OCC(=O)NCC(=O)N[C@@H](C(=O)O)Cc1ccccc1)cc3)CCCC2
• Canonical SMILES: O=C(COc1ccc2c(c1)oc(=O)c1c2CCCC1)NCC(=O)N[C@@H](C(=O)O)Cc1ccccc1
• InChI: InChI=1S/C26H26N2O7/c29-23(28-21(25(31)32)12-16-6-2-1-3-7-16)14-27-24(30)15-34-17-10-11-19-18-8-4-5-9-20(18)26(33)35-22(19)13-17/h1-3,6-7,10-11,13,21H,4-5,8-9,12,14-15H2,(H,27,30)(H,28,29)(H,31,32)/t21-/m1/s1
• InChIKey: KGPCJMLPJOTTBS-OAQYLSRUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-{2-[2-({6-oxo-6H,7H,8H,9H,10H-cyclohexa[c]chromen-3-yl}oxy)acetamido]acetamido}-3-phenylpropanoic acid
• IUPAC Traditional name: (2R)-2-{2-[2-({6-oxo-7H,8H,9H,10H-cyclohexa[c]chromen-3-yl}oxy)acetamido]acetamido}-3-phenylpropanoic acid

Database IDs

• PubChem SID: 164249158
• PubChem CID: 1792896

CALCULATED PROPERTIES

• Acid pKa: 3.6306787
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 0.37279826
• LogD (pH = 7.4): -1.093543
• Log P: 2.2385523
• Molar Refractivity: 124.8552 cm^3
• Polarizability: 48.485935 Å^3
• Polar Surface Area: 131.03 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds