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

• ChemBase ID: 197311
• Molecular Formular: C19H23NO6S
• Molecular Mass: 393.45402
• Monoisotopic Mass: 393.12460846
• SMILES: c12oc(=O)cc(c1ccc(c2)OC(C(=O)N[C@H](C(=O)O)CCSC)C)CC
• Canonical SMILES: CSCC[C@@H](C(=O)O)NC(=O)C(Oc1ccc2c(c1)oc(=O)cc2CC)C
• InChI: InChI=1S/C19H23NO6S/c1-4-12-9-17(21)26-16-10-13(5-6-14(12)16)25-11(2)18(22)20-15(19(23)24)7-8-27-3/h5-6,9-11,15H,4,7-8H2,1-3H3,(H,20,22)(H,23,24)/t11?,15-/m0/s1
• InChIKey: JUTYPKDVCQAZGO-MHTVFEQDSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164253221
• PubChem CID: 16398941

CALCULATED PROPERTIES

• Acid pKa: 3.4128847
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.4560606
• LogD (pH = 7.4): -0.8683155
• Log P: 2.5313087
• Molar Refractivity: 101.8594 cm^3
• Polarizability: 39.63394 Å^3
• Polar Surface Area: 101.93 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: L-isomer
• Classification: Derivatives & analogs of Natural Compounds