(2S)-2-{2-[(3-hexyl-4-methyl-2-oxo-2H-chromen-7-yl)oxy]acetamido}-4-(methylsulfanyl)butanoic acid

• ChemBase ID: 192837
• Molecular Formular: C23H31NO6S
• Molecular Mass: 449.56034
• Monoisotopic Mass: 449.18720872
• SMILES: c1(=O)c(c(c2c(o1)cc(OCC(=O)N[C@H](C(=O)O)CCSC)cc2)C)CCCCCC
• Canonical SMILES: CCCCCCc1c(=O)oc2c(c1C)ccc(c2)OCC(=O)N[C@H](C(=O)O)CCSC
• InChI: InChI=1S/C23H31NO6S/c1-4-5-6-7-8-18-15(2)17-10-9-16(13-20(17)30-23(18)28)29-14-21(25)24-19(22(26)27)11-12-31-3/h9-10,13,19H,4-8,11-12,14H2,1-3H3,(H,24,25)(H,26,27)/t19-/m0/s1
• InChIKey: AQIJSZWSLQTHAP-IBGZPJMESA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164248747
• PubChem CID: 16397924

CALCULATED PROPERTIES

• Acid pKa: 3.3319013
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.9838301
• LogD (pH = 7.4): 0.71722203
• Log P: 4.136369
• Molar Refractivity: 120.1266 cm^3
• Polarizability: 46.968456 Å^3
• Polar Surface Area: 101.93 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds