(1r,4r)-4-[(2-{2-[(4-methyl-2-oxo-2H-chromen-7-yl)oxy]acetamido}acetamido)methyl]cyclohexane-1-carboxylic acid

• ChemBase ID: 220728
• Molecular Formular: C22H26N2O7
• Molecular Mass: 430.45104
• Monoisotopic Mass: 430.17400118
• SMILES: c12oc(=O)cc(c1ccc(c2)OCC(=O)NCC(=O)NC[C@H]1CC[C@H](C(=O)O)CC1)C
• Canonical SMILES: O=C(CNC(=O)COc1ccc2c(c1)oc(=O)cc2C)NC[C@@H]1CC[C@H](CC1)C(=O)O
• InChI: InChI=1S/C22H26N2O7/c1-13-8-21(27)31-18-9-16(6-7-17(13)18)30-12-20(26)24-11-19(25)23-10-14-2-4-15(5-3-14)22(28)29/h6-9,14-15H,2-5,10-12H2,1H3,(H,23,25)(H,24,26)(H,28,29)/t14-,15-
• InChIKey: MOMBTNLTSZMDFH-SHTZXODSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1r,4r)-4-[(2-{2-[(4-methyl-2-oxo-2H-chromen-7-yl)oxy]acetamido}acetamido)methyl]cyclohexane-1-carboxylic acid
• IUPAC Traditional name: (1r,4r)-4-[(2-{2-[(4-methyl-2-oxochromen-7-yl)oxy]acetamido}acetamido)methyl]cyclohexane-1-carboxylic acid

Database IDs

• PubChem SID: 164276638
• PubChem CID: 42506760

CALCULATED PROPERTIES

• Acid pKa: 4.4281783
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -0.054098573
• LogD (pH = 7.4): -1.8145831
• Log P: 1.0515443
• Molar Refractivity: 109.8857 cm^3
• Polarizability: 42.623745 Å^3
• Polar Surface Area: 131.03 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds