(2R)-2-[2-({6-methyl-4-oxo-1H,2H,3H,4H-cyclopenta[c]chromen-7-yl}oxy)acetamido]-3-(methylsulfanyl)propanoic acid

• ChemBase ID: 207085
• Molecular Formular: C19H21NO6S
• Molecular Mass: 391.43814
• Monoisotopic Mass: 391.1089584
• SMILES: c12oc(=O)c3c(c1ccc(c2C)OCC(=O)N[C@H](C(=O)O)CSC)CCC3
• Canonical SMILES: CSC[C@@H](C(=O)O)NC(=O)COc1ccc2c(c1C)oc(=O)c1c2CCC1
• InChI: InChI=1S/C19H21NO6S/c1-10-15(25-8-16(21)20-14(9-27-2)18(22)23)7-6-12-11-4-3-5-13(11)19(24)26-17(10)12/h6-7,14H,3-5,8-9H2,1-2H3,(H,20,21)(H,22,23)/t14-/m0/s1
• InChIKey: RUHLRLGFEPHJMD-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-[2-({6-methyl-4-oxo-1H,2H,3H,4H-cyclopenta[c]chromen-7-yl}oxy)acetamido]-3-(methylsulfanyl)propanoic acid
• IUPAC Traditional name: (2R)-2-[2-({6-methyl-4-oxo-1H,2H,3H-cyclopenta[c]chromen-7-yl}oxy)acetamido]-3-(methylsulfanyl)propanoic acid

Database IDs

• PubChem SID: 164262995
• PubChem CID: 1777989

CALCULATED PROPERTIES

• Acid pKa: 3.3602097
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.0663505
• LogD (pH = 7.4): -1.2207137
• Log P: 2.1919231
• Molar Refractivity: 100.2502 cm^3
• Polarizability: 38.847946 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