4-(ethylsulfanyl)-2-[3-(7-hydroxy-4,8-dimethyl-2-oxo-2H-chromen-3-yl)propanamido]butanoic acid

• ChemBase ID: 207344
• Molecular Formular: C20H25NO6S
• Molecular Mass: 407.4806
• Monoisotopic Mass: 407.14025853
• SMILES: c12oc(=O)c(c(c1ccc(c2C)O)C)CCC(=O)NC(C(=O)O)CCSCC
• Canonical SMILES: Cc1c(CCC(=O)NC(C(=O)O)CCSCC)c(=O)oc2c1ccc(c2C)O
• InChI: InChI=1S/C20H25NO6S/c1-4-28-10-9-15(19(24)25)21-17(23)8-6-14-11(2)13-5-7-16(22)12(3)18(13)27-20(14)26/h5,7,15,22H,4,6,8-10H2,1-3H3,(H,21,23)(H,24,25)
• InChIKey: YLRRRDHJPVFUNI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(ethylsulfanyl)-2-[3-(7-hydroxy-4,8-dimethyl-2-oxo-2H-chromen-3-yl)propanamido]butanoic acid
• IUPAC Traditional name: 4-(ethylsulfanyl)-2-[3-(7-hydroxy-4,8-dimethyl-2-oxochromen-3-yl)propanamido]butanoic acid

Database IDs

• PubChem SID: 164263254
• PubChem CID: 5899931

CALCULATED PROPERTIES

• Acid pKa: 3.651142
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.7781638
• LogD (pH = 7.4): -0.7600847
• Log P: 2.6249957
• Molar Refractivity: 107.2611 cm^3
• Polarizability: 41.326027 Å^3
• Polar Surface Area: 112.93 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds