(2R)-2-{2-[(8-methyl-2-oxo-4-phenyl-2H-chromen-7-yl)oxy]acetamido}-3-(methylsulfanyl)propanoic acid

• ChemBase ID: 207642
• Molecular Formular: C22H21NO6S
• Molecular Mass: 427.47024
• Monoisotopic Mass: 427.1089584
• SMILES: c12c(c(cc(=O)o1)c1ccccc1)ccc(c2C)OCC(=O)N[C@H](C(=O)O)CSC
• Canonical SMILES: CSC[C@@H](C(=O)O)NC(=O)COc1ccc2c(c1C)oc(=O)cc2c1ccccc1
• InChI: InChI=1S/C22H21NO6S/c1-13-18(28-11-19(24)23-17(12-30-2)22(26)27)9-8-15-16(10-20(25)29-21(13)15)14-6-4-3-5-7-14/h3-10,17H,11-12H2,1-2H3,(H,23,24)(H,26,27)/t17-/m0/s1
• InChIKey: UGMJOUAHVVYSRI-KRWDZBQOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-{2-[(8-methyl-2-oxo-4-phenyl-2H-chromen-7-yl)oxy]acetamido}-3-(methylsulfanyl)propanoic acid
• IUPAC Traditional name: (2R)-2-{2-[(8-methyl-2-oxo-4-phenylchromen-7-yl)oxy]acetamido}-3-(methylsulfanyl)propanoic acid

Database IDs

• PubChem SID: 164263552
• PubChem CID: 1780441

CALCULATED PROPERTIES

• Acid pKa: 3.34909
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.8131617
• LogD (pH = 7.4): -0.46590018
• Log P: 2.949334
• Molar Refractivity: 122.365 cm^3
• Polarizability: 43.59315 Å^3
• Polar Surface Area: 101.93 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds