(2R)-3-(benzylsulfanyl)-2-[2-(7-hydroxy-4-methyl-2-oxo-2H-chromen-3-yl)acetamido]propanoic acid

• ChemBase ID: 199300
• Molecular Formular: C22H21NO6S
• Molecular Mass: 427.47024
• Monoisotopic Mass: 427.1089584
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)O)CC(=O)N[C@H](C(=O)O)CSCc1ccccc1
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)ccc(c2)O)N[C@H](C(=O)O)CSCc1ccccc1
• InChI: InChI=1S/C22H21NO6S/c1-13-16-8-7-15(24)9-19(16)29-22(28)17(13)10-20(25)23-18(21(26)27)12-30-11-14-5-3-2-4-6-14/h2-9,18,24H,10-12H2,1H3,(H,23,25)(H,26,27)/t18-/m0/s1
• InChIKey: JNKHFKXZZWKRHX-SFHVURJKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-3-(benzylsulfanyl)-2-[2-(7-hydroxy-4-methyl-2-oxo-2H-chromen-3-yl)acetamido]propanoic acid
• IUPAC Traditional name: (2R)-3-(benzylsulfanyl)-2-[2-(7-hydroxy-4-methyl-2-oxochromen-3-yl)acetamido]propanoic acid

Database IDs

• PubChem SID: 164255210
• PubChem CID: 6851177

CALCULATED PROPERTIES

• Acid pKa: 3.5191193
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.84321195
• LogD (pH = 7.4): -0.7048515
• Log P: 2.8188035
• Molar Refractivity: 112.7715 cm^3
• Polarizability: 43.60618 Å^3
• Polar Surface Area: 112.93 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds