(2R)-2-[2-({7-methyl-4-oxo-1H,2H,3H,4H-cyclopenta[c]chromen-9-yl}oxy)acetamido]-3-(methylsulfanyl)propanoic acid

• ChemBase ID: 205659
• Molecular Formular: C19H21NO6S
• Molecular Mass: 391.43814
• Monoisotopic Mass: 391.1089584
• SMILES: c12c3c(oc(=O)c1CCC2)cc(cc3OCC(=O)N[C@H](C(=O)O)CSC)C
• Canonical SMILES: CSC[C@@H](C(=O)O)NC(=O)COc1cc(C)cc2c1c1CCCc1c(=O)o2
• InChI: InChI=1S/C19H21NO6S/c1-10-6-14(25-8-16(21)20-13(9-27-2)18(22)23)17-11-4-3-5-12(11)19(24)26-15(17)7-10/h6-7,13H,3-5,8-9H2,1-2H3,(H,20,21)(H,22,23)/t13-/m0/s1
• InChIKey: BGEKQILKDVRQOC-ZDUSSCGKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-[2-({7-methyl-4-oxo-1H,2H,3H,4H-cyclopenta[c]chromen-9-yl}oxy)acetamido]-3-(methylsulfanyl)propanoic acid
• IUPAC Traditional name: (2R)-2-[2-({7-methyl-4-oxo-1H,2H,3H-cyclopenta[c]chromen-9-yl}oxy)acetamido]-3-(methylsulfanyl)propanoic acid

Database IDs

• PubChem SID: 164261569
• PubChem CID: 1774471

CALCULATED PROPERTIES

• LogD (pH = 7.4): -1.2608732
• Log P: 2.1919231
• Molar Refractivity: 100.2502 cm^3
• Polarizability: 38.84802 Å^3
• Polar Surface Area: 101.93 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 3.1564467
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.1261735

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds