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

• ChemBase ID: 220663
• Molecular Formular: C23H23NO7S
• Molecular Mass: 457.49622
• Monoisotopic Mass: 457.11952308
• SMILES: c1(c(=O)c2c(oc1C)cc(OCC(=O)N[C@H](C(=O)O)CCSC)cc2)Oc1ccccc1
• Canonical SMILES: CSCC[C@@H](C(=O)O)NC(=O)COc1ccc2c(c1)oc(c(c2=O)Oc1ccccc1)C
• InChI: InChI=1S/C23H23NO7S/c1-14-22(31-15-6-4-3-5-7-15)21(26)17-9-8-16(12-19(17)30-14)29-13-20(25)24-18(23(27)28)10-11-32-2/h3-9,12,18H,10-11,13H2,1-2H3,(H,24,25)(H,27,28)/t18-/m0/s1
• InChIKey: TXQCLHAUCBVQDV-SFHVURJKSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164276573
• PubChem CID: 42506678

CALCULATED PROPERTIES

• Acid pKa: 3.208946
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 0.59491754
• LogD (pH = 7.4): -0.580055
• Log P: 2.863803
• Molar Refractivity: 120.2684 cm^3
• Polarizability: 46.123577 Å^3
• Polar Surface Area: 111.16 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds