2-[N-(carboxymethyl)-2-{3,5-dimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}acetamido]acetic acid

• ChemBase ID: 200494
• Molecular Formular: C19H17NO8
• Molecular Mass: 387.34018
• Monoisotopic Mass: 387.09541651
• SMILES: c1(c(c2c(oc1=O)cc1c(c2)c(co1)C)C)CC(=O)N(CC(=O)O)CC(=O)O
• Canonical SMILES: O=C(N(CC(=O)O)CC(=O)O)Cc1c(=O)oc2c(c1C)cc1c(c2)occ1C
• InChI: InChI=1S/C19H17NO8/c1-9-8-27-14-5-15-12(3-11(9)14)10(2)13(19(26)28-15)4-16(21)20(6-17(22)23)7-18(24)25/h3,5,8H,4,6-7H2,1-2H3,(H,22,23)(H,24,25)
• InChIKey: DOHHWUJWMFVROK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[N-(carboxymethyl)-2-{3,5-dimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}acetamido]acetic acid
• IUPAC Traditional name: [N-(carboxymethyl)-2-{3,5-dimethyl-7-oxofuro[3,2-g]chromen-6-yl}acetamido]acetic acid

Database IDs

• PubChem SID: 164256404
• PubChem CID: 1758035

CALCULATED PROPERTIES

• Acid pKa: 2.917335
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -3.5794592
• LogD (pH = 7.4): -5.9883127
• Log P: 0.8715525
• Molar Refractivity: 94.1212 cm^3
• Polarizability: 37.092186 Å^3
• Polar Surface Area: 134.35 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds