2-[N-(carboxymethyl)-3-(7-methoxy-4-methyl-2-oxo-2H-chromen-3-yl)propanamido]acetic acid

• ChemBase ID: 201356
• Molecular Formular: C18H19NO8
• Molecular Mass: 377.34536
• Monoisotopic Mass: 377.11106657
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OC)CCC(=O)N(CC(=O)O)CC(=O)O
• Canonical SMILES: COc1ccc2c(c1)oc(=O)c(c2C)CCC(=O)N(CC(=O)O)CC(=O)O
• InChI: InChI=1S/C18H19NO8/c1-10-12-4-3-11(26-2)7-14(12)27-18(25)13(10)5-6-15(20)19(8-16(21)22)9-17(23)24/h3-4,7H,5-6,8-9H2,1-2H3,(H,21,22)(H,23,24)
• InChIKey: RMQTZPUNTDZXLX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164257266
• PubChem CID: 1759677

CALCULATED PROPERTIES

• Acid pKa: 2.99361
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -3.8174903
• LogD (pH = 7.4): -6.339432
• Log P: 0.48590514
• Molar Refractivity: 91.3031 cm^3
• Polarizability: 35.376614 Å^3
• Polar Surface Area: 130.44 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds