(2S)-2-[2-({4-methyl-6-oxo-6H-benzo[c]chromen-3-yl}oxy)acetamido]propanoic acid

• ChemBase ID: 206256
• Molecular Formular: C19H17NO6
• Molecular Mass: 355.34138
• Monoisotopic Mass: 355.10558727
• SMILES: c12oc(=O)c3c(c1ccc(c2C)OCC(=O)N[C@H](C(=O)O)C)cccc3
• Canonical SMILES: O=C(N[C@H](C(=O)O)C)COc1ccc2c(c1C)oc(=O)c1c2cccc1
• InChI: InChI=1S/C19H17NO6/c1-10-15(25-9-16(21)20-11(2)18(22)23)8-7-13-12-5-3-4-6-14(12)19(24)26-17(10)13/h3-8,11H,9H2,1-2H3,(H,20,21)(H,22,23)/t11-/m0/s1
• InChIKey: DHCNRCCJWVIOOE-NSHDSACASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-[2-({4-methyl-6-oxo-6H-benzo[c]chromen-3-yl}oxy)acetamido]propanoic acid
• IUPAC Traditional name: (2S)-2-[2-({4-methyl-6-oxobenzo[c]chromen-3-yl}oxy)acetamido]propanoic acid

Database IDs

• PubChem SID: 164262166
• PubChem CID: 6851445

CALCULATED PROPERTIES

• Acid pKa: 3.4454992
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.17853732
• LogD (pH = 7.4): -1.1684166
• Log P: 2.2225418
• Molar Refractivity: 91.8255 cm^3
• Polarizability: 36.496735 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