2-{4-methyl-2-[2-({6-oxo-6H,7H,8H,9H,10H-cyclohexa[c]chromen-3-yl}oxy)acetamido]pentanamido}acetic acid

• ChemBase ID: 206430
• Molecular Formular: C23H28N2O7
• Molecular Mass: 444.47762
• Monoisotopic Mass: 444.18965125
• SMILES: c1(=O)c2c(c3c(o1)cc(OCC(=O)NC(C(=O)NCC(=O)O)CC(C)C)cc3)CCCC2
• Canonical SMILES: CC(CC(C(=O)NCC(=O)O)NC(=O)COc1ccc2c(c1)oc(=O)c1c2CCCC1)C
• InChI: InChI=1S/C23H28N2O7/c1-13(2)9-18(22(29)24-11-21(27)28)25-20(26)12-31-14-7-8-16-15-5-3-4-6-17(15)23(30)32-19(16)10-14/h7-8,10,13,18H,3-6,9,11-12H2,1-2H3,(H,24,29)(H,25,26)(H,27,28)
• InChIKey: YUCMYBQLKQOQAJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-methyl-2-[2-({6-oxo-6H,7H,8H,9H,10H-cyclohexa[c]chromen-3-yl}oxy)acetamido]pentanamido}acetic acid
• IUPAC Traditional name: {4-methyl-2-[2-({6-oxo-7H,8H,9H,10H-cyclohexa[c]chromen-3-yl}oxy)acetamido]pentanamido}acetic acid

Database IDs

• PubChem SID: 164262340
• PubChem CID: 3259311

CALCULATED PROPERTIES

• Acid pKa: 3.7332754
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 0.069678545
• LogD (pH = 7.4): -1.4554375
• Log P: 1.8363361
• Molar Refractivity: 113.9098 cm^3
• Polarizability: 44.452427 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