(2R)-2-[2-(7,8-dimethoxy-4-methyl-2-oxo-2H-chromen-3-yl)acetamido]-3-(methylsulfanyl)propanoic acid

• ChemBase ID: 204774
• Molecular Formular: C18H21NO7S
• Molecular Mass: 395.42684
• Monoisotopic Mass: 395.10387302
• SMILES: c12oc(=O)c(c(c1ccc(c2OC)OC)C)CC(=O)N[C@H](C(=O)O)CSC
• Canonical SMILES: CSC[C@@H](C(=O)O)NC(=O)Cc1c(=O)oc2c(c1C)ccc(c2OC)OC
• InChI: InChI=1S/C18H21NO7S/c1-9-10-5-6-13(24-2)16(25-3)15(10)26-18(23)11(9)7-14(20)19-12(8-27-4)17(21)22/h5-6,12H,7-8H2,1-4H3,(H,19,20)(H,21,22)/t12-/m0/s1
• InChIKey: IRPWTYMDJJNPBF-LBPRGKRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-[2-(7,8-dimethoxy-4-methyl-2-oxo-2H-chromen-3-yl)acetamido]-3-(methylsulfanyl)propanoic acid
• IUPAC Traditional name: (2R)-2-[2-(7,8-dimethoxy-4-methyl-2-oxochromen-3-yl)acetamido]-3-(methylsulfanyl)propanoic acid

Database IDs

• PubChem SID: 164260684
• PubChem CID: 1770322

CALCULATED PROPERTIES

• Acid pKa: 3.2719796
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.0230826
• LogD (pH = 7.4): -2.2455559
• Log P: 1.1863313
• Molar Refractivity: 99.0552 cm^3
• Polarizability: 38.52724 Å^3
• Polar Surface Area: 111.16 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds