3-[2-({3-methyl-6-oxo-6H,7H,8H,9H,10H-cyclohexa[c]chromen-1-yl}oxy)propanamido]propanoic acid

• ChemBase ID: 191319
• Molecular Formular: C20H23NO6
• Molecular Mass: 373.39972
• Monoisotopic Mass: 373.15253746
• SMILES: c12c3c(oc(=O)c1CCCC2)cc(cc3OC(C(=O)NCCC(=O)O)C)C
• Canonical SMILES: OC(=O)CCNC(=O)C(Oc1cc(C)cc2c1c1CCCCc1c(=O)o2)C
• InChI: InChI=1S/C20H23NO6/c1-11-9-15(26-12(2)19(24)21-8-7-17(22)23)18-13-5-3-4-6-14(13)20(25)27-16(18)10-11/h9-10,12H,3-8H2,1-2H3,(H,21,24)(H,22,23)
• InChIKey: NHZGUYBRDIZASZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-({3-methyl-6-oxo-6H,7H,8H,9H,10H-cyclohexa[c]chromen-1-yl}oxy)propanamido]propanoic acid
• IUPAC Traditional name: 3-[2-({3-methyl-6-oxo-7H,8H,9H,10H-cyclohexa[c]chromen-1-yl}oxy)propanamido]propanoic acid

Database IDs

• PubChem SID: 164247229
• PubChem CID: 3540616

CALCULATED PROPERTIES

• Acid pKa: 3.7403526
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.678124
• LogD (pH = 7.4): -0.85081977
• Log P: 2.4379432
• Molar Refractivity: 97.1733 cm^3
• Polarizability: 37.61269 Å^3
• Polar Surface Area: 101.93 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds