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

• ChemBase ID: 201158
• Molecular Formular: C20H22N2O7
• Molecular Mass: 402.39788
• Monoisotopic Mass: 402.14270105
• SMILES: c1(=O)c2c(c3c(o1)cc(OC(C(=O)NCC(=O)NCC(=O)O)C)cc3)CCCC2
• Canonical SMILES: O=C(NCC(=O)O)CNC(=O)C(Oc1ccc2c(c1)oc(=O)c1c2CCCC1)C
• InChI: InChI=1S/C20H22N2O7/c1-11(19(26)22-9-17(23)21-10-18(24)25)28-12-6-7-14-13-4-2-3-5-15(13)20(27)29-16(14)8-12/h6-8,11H,2-5,9-10H2,1H3,(H,21,23)(H,22,26)(H,24,25)
• InChIKey: MGZCBXZUADDEJT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164257068
• PubChem CID: 5168692

CALCULATED PROPERTIES

• Acid pKa: 3.450404
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -1.4570752
• LogD (pH = 7.4): -2.8074012
• Log P: 0.5822259
• Molar Refractivity: 100.2362 cm^3
• Polarizability: 38.968918 Å^3
• Polar Surface Area: 131.03 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds