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

• ChemBase ID: 216240
• Molecular Formular: C20H23NO6
• Molecular Mass: 373.39972
• Monoisotopic Mass: 373.15253746
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OCC(=C)C)CCC(=O)N[C@H](C(=O)O)C
• Canonical SMILES: CC(=C)COc1ccc2c(c1)oc(=O)c(c2C)CCC(=O)N[C@H](C(=O)O)C
• InChI: InChI=1S/C20H23NO6/c1-11(2)10-26-14-5-6-15-12(3)16(20(25)27-17(15)9-14)7-8-18(22)21-13(4)19(23)24/h5-6,9,13H,1,7-8,10H2,2-4H3,(H,21,22)(H,23,24)/t13-/m0/s1
• InChIKey: IKAUSTBMZLPJEM-ZDUSSCGKSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164272150
• PubChem CID: 8015940

CALCULATED PROPERTIES

• Acid pKa: 3.4236097
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.2626184
• LogD (pH = 7.4): -1.0692105
• Log P: 2.3276212
• Molar Refractivity: 98.2604 cm^3
• Polarizability: 38.154266 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