(2R)-3-(benzylsulfanyl)-2-[3-(7-hydroxy-4,8-dimethyl-2-oxo-2H-chromen-3-yl)propanamido]propanoic acid

• ChemBase ID: 201620
• Molecular Formular: C24H25NO6S
• Molecular Mass: 455.5234
• Monoisotopic Mass: 455.14025853
• SMILES: c12oc(=O)c(c(c1ccc(c2C)O)C)CCC(=O)N[C@H](C(=O)O)CSCc1ccccc1
• Canonical SMILES: O=C(N[C@H](C(=O)O)CSCc1ccccc1)CCc1c(=O)oc2c(c1C)ccc(c2C)O
• InChI: InChI=1S/C24H25NO6S/c1-14-17-8-10-20(26)15(2)22(17)31-24(30)18(14)9-11-21(27)25-19(23(28)29)13-32-12-16-6-4-3-5-7-16/h3-8,10,19,26H,9,11-13H2,1-2H3,(H,25,27)(H,28,29)/t19-/m0/s1
• InChIKey: SKIXMKPOJFKOBJ-IBGZPJMESA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164257530
• PubChem CID: 6851208

CALCULATED PROPERTIES

• Acid pKa: 3.6457832
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.9248013
• LogD (pH = 7.4): 0.38971052
• Log P: 3.7767937
• Molar Refractivity: 122.4137 cm^3
• Polarizability: 47.20398 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