2-{2-[(3,4,7-trimethyl-2-oxo-2H-chromen-5-yl)oxy]propanamido}acetic acid

• ChemBase ID: 200869
• Molecular Formular: C17H19NO6
• Molecular Mass: 333.33586
• Monoisotopic Mass: 333.12123733
• SMILES: c1(c2c(oc(=O)c1C)cc(cc2OC(C(=O)NCC(=O)O)C)C)C
• Canonical SMILES: OC(=O)CNC(=O)C(Oc1cc(C)cc2c1c(C)c(c(=O)o2)C)C
• InChI: InChI=1S/C17H19NO6/c1-8-5-12(23-11(4)16(21)18-7-14(19)20)15-9(2)10(3)17(22)24-13(15)6-8/h5-6,11H,7H2,1-4H3,(H,18,21)(H,19,20)
• InChIKey: VXTCIHUTCRCSHD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[(3,4,7-trimethyl-2-oxo-2H-chromen-5-yl)oxy]propanamido}acetic acid
• IUPAC Traditional name: {2-[(3,4,7-trimethyl-2-oxochromen-5-yl)oxy]propanamido}acetic acid

Database IDs

• PubChem SID: 164256779
• PubChem CID: 3586715

CALCULATED PROPERTIES

• Acid pKa: 3.1219995
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.5746869
• LogD (pH = 7.4): -1.6826679
• Log P: 1.7755191
• Molar Refractivity: 85.0741 cm^3
• Polarizability: 32.83721 Å^3
• Polar Surface Area: 101.93 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds