(2S)-2-{2-[(7-methyl-2-oxo-4-propyl-2H-chromen-5-yl)oxy]acetamido}-4-(methylsulfanyl)butanoic acid

• ChemBase ID: 205796
• Molecular Formular: C20H25NO6S
• Molecular Mass: 407.4806
• Monoisotopic Mass: 407.14025853
• SMILES: c1(c2c(oc(=O)c1)cc(cc2OCC(=O)N[C@H](C(=O)O)CCSC)C)CCC
• Canonical SMILES: CCCc1cc(=O)oc2c1c(OCC(=O)N[C@H](C(=O)O)CCSC)cc(c2)C
• InChI: InChI=1S/C20H25NO6S/c1-4-5-13-10-18(23)27-16-9-12(2)8-15(19(13)16)26-11-17(22)21-14(20(24)25)6-7-28-3/h8-10,14H,4-7,11H2,1-3H3,(H,21,22)(H,24,25)/t14-/m0/s1
• InChIKey: GJLYRVSNVHFNGA-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{2-[(7-methyl-2-oxo-4-propyl-2H-chromen-5-yl)oxy]acetamido}-4-(methylsulfanyl)butanoic acid
• IUPAC Traditional name: (2S)-2-{2-[(7-methyl-2-oxo-4-propylchromen-5-yl)oxy]acetamido}-4-(methylsulfanyl)butanoic acid

Database IDs

• PubChem SID: 164261706
• PubChem CID: 1774928

CALCULATED PROPERTIES

• Acid pKa: 3.249137
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.68952465
• LogD (pH = 7.4): -0.51585346
• Log P: 2.9205344
• Molar Refractivity: 107.0077 cm^3
• Polarizability: 41.393955 Å^3
• Polar Surface Area: 101.93 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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