(2S)-2-{2-[(3,4-dimethyl-2-oxo-2H-chromen-7-yl)oxy]propanamido}-4-(methylsulfanyl)butanoic acid

• ChemBase ID: 197428
• Molecular Formular: C19H23NO6S
• Molecular Mass: 393.45402
• Monoisotopic Mass: 393.12460846
• SMILES: c1(=O)c(c(c2c(o1)cc(OC(C(=O)N[C@H](C(=O)O)CCSC)C)cc2)C)C
• Canonical SMILES: CSCC[C@@H](C(=O)O)NC(=O)C(Oc1ccc2c(c1)oc(=O)c(c2C)C)C
• InChI: InChI=1S/C19H23NO6S/c1-10-11(2)19(24)26-16-9-13(5-6-14(10)16)25-12(3)17(21)20-15(18(22)23)7-8-27-4/h5-6,9,12,15H,7-8H2,1-4H3,(H,20,21)(H,22,23)/t12?,15-/m0/s1
• InChIKey: BVWNMKAVZYGDAX-CVRLYYSRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{2-[(3,4-dimethyl-2-oxo-2H-chromen-7-yl)oxy]propanamido}-4-(methylsulfanyl)butanoic acid
• IUPAC Traditional name: (2S)-2-{2-[(3,4-dimethyl-2-oxochromen-7-yl)oxy]propanamido}-4-(methylsulfanyl)butanoic acid

Database IDs

• PubChem SID: 164253338
• PubChem CID: 16398966

CALCULATED PROPERTIES

• Acid pKa: 3.4118936
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.40609396
• LogD (pH = 7.4): -0.91758955
• Log P: 2.4822903
• Molar Refractivity: 101.6155 cm^3
• Polarizability: 39.633823 Å^3
• Polar Surface Area: 101.93 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Stereoisomers
• Classification: Derivatives & analogs of Natural Compounds