methyl (2S)-2-(3-{4-methyl-7-[(2-methylprop-2-en-1-yl)oxy]-2-oxo-2H-chromen-3-yl}propanamido)propanoate

• ChemBase ID: 224770
• Molecular Formular: C21H25NO6
• Molecular Mass: 387.4263
• Monoisotopic Mass: 387.16818753
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OCC(=C)C)CCC(=O)N[C@H](C(=O)OC)C
• Canonical SMILES: COC(=O)[C@@H](NC(=O)CCc1c(=O)oc2c(c1C)ccc(c2)OCC(=C)C)C
• InChI: InChI=1S/C21H25NO6/c1-12(2)11-27-15-6-7-16-13(3)17(21(25)28-18(16)10-15)8-9-19(23)22-14(4)20(24)26-5/h6-7,10,14H,1,8-9,11H2,2-5H3,(H,22,23)/t14-/m0/s1
• InChIKey: AZAKLVDSGJRNOJ-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S)-2-(3-{4-methyl-7-[(2-methylprop-2-en-1-yl)oxy]-2-oxo-2H-chromen-3-yl}propanamido)propanoate
• IUPAC Traditional name: methyl (2S)-2-(3-{4-methyl-7-[(2-methylprop-2-en-1-yl)oxy]-2-oxochromen-3-yl}propanamido)propanoate

Database IDs

• PubChem SID: 164280680
• PubChem CID: 52905296

CALCULATED PROPERTIES

• Acid pKa: 11.934085
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.4735148
• LogD (pH = 7.4): 2.4735038
• Log P: 2.4735153
• Molar Refractivity: 103.0295 cm^3
• Polarizability: 40.23516 Å^3
• Polar Surface Area: 90.93 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds