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

• ChemBase ID: 205919
• Molecular Formular: C18H15NO6
• Molecular Mass: 341.3148
• Monoisotopic Mass: 341.08993721
• SMILES: c1(=O)oc2c(c3c1cccc3)ccc(c2)OCC(=O)N[C@H](C(=O)O)C
• Canonical SMILES: O=C(N[C@H](C(=O)O)C)COc1ccc2c(c1)oc(=O)c1c2cccc1
• InChI: InChI=1S/C18H15NO6/c1-10(17(21)22)19-16(20)9-24-11-6-7-13-12-4-2-3-5-14(12)18(23)25-15(13)8-11/h2-8,10H,9H2,1H3,(H,19,20)(H,21,22)/t10-/m0/s1
• InChIKey: WBHTWMLUWXULFE-JTQLQIEISA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164261829
• PubChem CID: 6352154

CALCULATED PROPERTIES

• Acid pKa: 3.299622
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.47409332
• LogD (pH = 7.4): -1.7170615
• Log P: 1.7091205
• Molar Refractivity: 86.7843 cm^3
• Polarizability: 34.734722 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