3-{2-[(3-benzyl-4,8-dimethyl-2-oxo-2H-chromen-7-yl)oxy]propanamido}propanoic acid

• ChemBase ID: 199310
• Molecular Formular: C24H25NO6
• Molecular Mass: 423.4584
• Monoisotopic Mass: 423.16818753
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OC(C(=O)NCCC(=O)O)C)C)Cc1ccccc1
• Canonical SMILES: OC(=O)CCNC(=O)C(Oc1ccc2c(c1C)oc(=O)c(c2C)Cc1ccccc1)C
• InChI: InChI=1S/C24H25NO6/c1-14-18-9-10-20(30-16(3)23(28)25-12-11-21(26)27)15(2)22(18)31-24(29)19(14)13-17-7-5-4-6-8-17/h4-10,16H,11-13H2,1-3H3,(H,25,28)(H,26,27)
• InChIKey: VHXBSCKUGFAZDO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2-[(3-benzyl-4,8-dimethyl-2-oxo-2H-chromen-7-yl)oxy]propanamido}propanoic acid
• IUPAC Traditional name: 3-{2-[(3-benzyl-4,8-dimethyl-2-oxochromen-7-yl)oxy]propanamido}propanoic acid

Database IDs

• PubChem SID: 164255220
• PubChem CID: 3849735

CALCULATED PROPERTIES

• Acid pKa: 3.7223716
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.8137119
• LogD (pH = 7.4): 0.294583
• Log P: 3.5909045
• Molar Refractivity: 114.4695 cm^3
• Polarizability: 44.20649 Å^3
• Polar Surface Area: 101.93 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds