2-[N-(carboxymethyl)-2-(7-methoxy-4,8-dimethyl-2-oxo-2H-chromen-3-yl)acetamido]acetic acid

• ChemBase ID: 199293
• Molecular Formular: C18H19NO8
• Molecular Mass: 377.34536
• Monoisotopic Mass: 377.11106657
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2C)OC)CC(=O)N(CC(=O)O)CC(=O)O
• Canonical SMILES: COc1ccc2c(c1C)oc(=O)c(c2C)CC(=O)N(CC(=O)O)CC(=O)O
• InChI: InChI=1S/C18H19NO8/c1-9-11-4-5-13(26-3)10(2)17(11)27-18(25)12(9)6-14(20)19(7-15(21)22)8-16(23)24/h4-5H,6-8H2,1-3H3,(H,21,22)(H,23,24)
• InChIKey: SRJGBCFAUYXUDU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[N-(carboxymethyl)-2-(7-methoxy-4,8-dimethyl-2-oxo-2H-chromen-3-yl)acetamido]acetic acid
• IUPAC Traditional name: [N-(carboxymethyl)-2-(7-methoxy-4,8-dimethyl-2-oxochromen-3-yl)acetamido]acetic acid

Database IDs

• PubChem SID: 164255203
• PubChem CID: 1754881

CALCULATED PROPERTIES

• Acid pKa: 2.9084332
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -3.9131021
• LogD (pH = 7.4): -6.308719
• Log P: 0.5547579
• Molar Refractivity: 91.7433 cm^3
• Polarizability: 35.30673 Å^3
• Polar Surface Area: 130.44 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds