2-[3-(7-hydroxy-4-methyl-2-oxo-2H-chromen-3-yl)propanamido]-2-phenylacetic acid

• ChemBase ID: 199079
• Molecular Formular: C21H19NO6
• Molecular Mass: 381.37866
• Monoisotopic Mass: 381.12123733
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)O)CCC(=O)NC(C(=O)O)c1ccccc1
• Canonical SMILES: O=C(NC(c1ccccc1)C(=O)O)CCc1c(=O)oc2c(c1C)ccc(c2)O
• InChI: InChI=1S/C21H19NO6/c1-12-15-8-7-14(23)11-17(15)28-21(27)16(12)9-10-18(24)22-19(20(25)26)13-5-3-2-4-6-13/h2-8,11,19,23H,9-10H2,1H3,(H,22,24)(H,25,26)
• InChIKey: SENWQXATZZWXQH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(7-hydroxy-4-methyl-2-oxo-2H-chromen-3-yl)propanamido]-2-phenylacetic acid
• IUPAC Traditional name: [3-(7-hydroxy-4-methyl-2-oxochromen-3-yl)propanamido](phenyl)acetic acid

Database IDs

• PubChem SID: 164254989
• PubChem CID: 5916067

CALCULATED PROPERTIES

• Acid pKa: 3.4551167
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.53772867
• LogD (pH = 7.4): -0.9648968
• Log P: 2.5747812
• Molar Refractivity: 100.1974 cm^3
• Polarizability: 38.70124 Å^3
• Polar Surface Area: 112.93 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds