(2S)-2-[3-(7,8-dimethoxy-4-methyl-2-oxo-2H-chromen-3-yl)propanamido]propanoic acid

• ChemBase ID: 221167
• Molecular Formular: C18H21NO7
• Molecular Mass: 363.36184
• Monoisotopic Mass: 363.13180202
• SMILES: c12oc(=O)c(c(c1ccc(c2OC)OC)C)CCC(=O)N[C@H](C(=O)O)C
• Canonical SMILES: COc1c(OC)ccc2c1oc(=O)c(c2C)CCC(=O)N[C@H](C(=O)O)C
• InChI: InChI=1S/C18H21NO7/c1-9-11-5-7-13(24-3)16(25-4)15(11)26-18(23)12(9)6-8-14(20)19-10(2)17(21)22/h5,7,10H,6,8H2,1-4H3,(H,19,20)(H,21,22)/t10-/m0/s1
• InChIKey: IMRYSERRFHBOLI-JTQLQIEISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-[3-(7,8-dimethoxy-4-methyl-2-oxo-2H-chromen-3-yl)propanamido]propanoic acid
• IUPAC Traditional name: (2S)-2-[3-(7,8-dimethoxy-4-methyl-2-oxochromen-3-yl)propanamido]propanoic acid

Database IDs

• PubChem SID: 164277077
• PubChem CID: 42507292

CALCULATED PROPERTIES

• Acid pKa: 3.4049783
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.8874972
• LogD (pH = 7.4): -2.2063186
• Log P: 1.1953387
• Molar Refractivity: 91.2789 cm^3
• Polarizability: 35.462456 Å^3
• Polar Surface Area: 111.16 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds