(2S)-2-{2-[(4-butyl-8-methyl-2-oxo-2H-chromen-7-yl)oxy]acetamido}-4-(methylsulfanyl)butanoic acid

• ChemBase ID: 202090
• Molecular Formular: C21H27NO6S
• Molecular Mass: 421.50718
• Monoisotopic Mass: 421.15590859
• SMILES: c12c(c(cc(=O)o1)CCCC)ccc(c2C)OCC(=O)N[C@H](C(=O)O)CCSC
• Canonical SMILES: CCCCc1cc(=O)oc2c1ccc(c2C)OCC(=O)N[C@H](C(=O)O)CCSC
• InChI: InChI=1S/C21H27NO6S/c1-4-5-6-14-11-19(24)28-20-13(2)17(8-7-15(14)20)27-12-18(23)22-16(21(25)26)9-10-29-3/h7-8,11,16H,4-6,9-10,12H2,1-3H3,(H,22,23)(H,25,26)/t16-/m0/s1
• InChIKey: HAIQLUYVHORVIA-INIZCTEOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{2-[(4-butyl-8-methyl-2-oxo-2H-chromen-7-yl)oxy]acetamido}-4-(methylsulfanyl)butanoic acid
• IUPAC Traditional name: (2S)-2-{2-[(4-butyl-8-methyl-2-oxochromen-7-yl)oxy]acetamido}-4-(methylsulfanyl)butanoic acid

Database IDs

• PubChem SID: 164258000
• PubChem CID: 1763078

CALCULATED PROPERTIES

• Acid pKa: 3.4548795
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.3300948
• LogD (pH = 7.4): -0.023274256
• Log P: 3.365103
• Molar Refractivity: 111.6087 cm^3
• Polarizability: 43.226845 Å^3
• Polar Surface Area: 101.93 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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