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

• ChemBase ID: 204702
• Molecular Formular: C20H19NO6S
• Molecular Mass: 401.43296
• Monoisotopic Mass: 401.09330833
• SMILES: c12oc(=O)c3c(c1ccc(c2C)OCC(=O)N[C@H](C(=O)O)CSC)cccc3
• Canonical SMILES: CSC[C@@H](C(=O)O)NC(=O)COc1ccc2c(c1C)oc(=O)c1c2cccc1
• InChI: InChI=1S/C20H19NO6S/c1-11-16(26-9-17(22)21-15(10-28-2)19(23)24)8-7-13-12-5-3-4-6-14(12)20(25)27-18(11)13/h3-8,15H,9-10H2,1-2H3,(H,21,22)(H,23,24)/t15-/m0/s1
• InChIKey: JSBFDBUIYKGMFX-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164260612
• PubChem CID: 1769454

CALCULATED PROPERTIES

• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 3.4993145
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.66576934
• LogD (pH = 7.4): -0.71748936
• Log P: 2.658103
• Molar Refractivity: 104.2028 cm^3
• Polarizability: 41.398106 Å^3
• Polar Surface Area: 101.93 Å^2

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds