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

• ChemBase ID: 205394
• Molecular Formular: C21H21NO6S
• Molecular Mass: 415.45954
• Monoisotopic Mass: 415.1089584
• SMILES: c12oc(=O)c3c(c1ccc(c2C)OCC(=O)N[C@H](C(=O)O)CCSC)cccc3
• Canonical SMILES: CSCC[C@@H](C(=O)O)NC(=O)COc1ccc2c(c1C)oc(=O)c1c2cccc1
• InChI: InChI=1S/C21H21NO6S/c1-12-17(27-11-18(23)22-16(20(24)25)9-10-29-2)8-7-14-13-5-3-4-6-15(13)21(26)28-19(12)14/h3-8,16H,9-11H2,1-2H3,(H,22,23)(H,24,25)/t16-/m0/s1
• InChIKey: WMFMKGCLHZWUHW-INIZCTEOSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164261304
• PubChem CID: 1772957

CALCULATED PROPERTIES

• Acid pKa: 3.5856004
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.96472454
• LogD (pH = 7.4): -0.4740409
• Log P: 2.8739703
• Molar Refractivity: 108.9142 cm^3
• Polarizability: 43.23422 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