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

• ChemBase ID: 207278
• Molecular Formular: C19H17NO6S
• Molecular Mass: 387.40638
• Monoisotopic Mass: 387.07765827
• SMILES: c1(=O)oc2c(c3c1cccc3)ccc(c2)OCC(=O)N[C@H](C(=O)O)CSC
• Canonical SMILES: CSC[C@@H](C(=O)O)NC(=O)COc1ccc2c(c1)oc(=O)c1c2cccc1
• InChI: InChI=1S/C19H17NO6S/c1-27-10-15(18(22)23)20-17(21)9-25-11-6-7-13-12-4-2-3-5-14(12)19(24)26-16(13)8-11/h2-8,15H,9-10H2,1H3,(H,20,21)(H,22,23)/t15-/m0/s1
• InChIKey: STJXTOCYHXHJNI-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164263188
• PubChem CID: 1778587

CALCULATED PROPERTIES

• Acid pKa: 3.3762753
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.034438584
• LogD (pH = 7.4): -1.2641125
• Log P: 2.1446817
• Molar Refractivity: 99.1616 cm^3
• Polarizability: 39.635605 Å^3
• Polar Surface Area: 101.93 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds