methyl (2R)-2-{2-[(4-methyl-2-oxo-2H-chromen-7-yl)oxy]acetamido}-4-(methylsulfanyl)butanoate

• ChemBase ID: 181412
• Molecular Formular: C18H21NO6S
• Molecular Mass: 379.42744
• Monoisotopic Mass: 379.1089584
• SMILES: c12oc(=O)cc(c1ccc(c2)OCC(=O)N[C@@H](C(=O)OC)CCSC)C
• Canonical SMILES: CSCC[C@H](C(=O)OC)NC(=O)COc1ccc2c(c1)oc(=O)cc2C
• InChI: InChI=1S/C18H21NO6S/c1-11-8-17(21)25-15-9-12(4-5-13(11)15)24-10-16(20)19-14(6-7-26-3)18(22)23-2/h4-5,8-9,14H,6-7,10H2,1-3H3,(H,19,20)/t14-/m1/s1
• InChIKey: ABPLCXAGCAZQED-CQSZACIVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2R)-2-{2-[(4-methyl-2-oxo-2H-chromen-7-yl)oxy]acetamido}-4-(methylsulfanyl)butanoate
• IUPAC Traditional name: methyl (2R)-2-{2-[(4-methyl-2-oxochromen-7-yl)oxy]acetamido}-4-(methylsulfanyl)butanoate

Database IDs

• PubChem SID: 164237322
• PubChem CID: 1560230

CALCULATED PROPERTIES

• Acid pKa: 11.705506
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.6638695
• LogD (pH = 7.4): 1.6638507
• Log P: 1.6638697
• Molar Refractivity: 97.5336 cm^3
• Polarizability: 38.047146 Å^3
• Polar Surface Area: 90.93 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds