(2R)-3-(benzylsulfanyl)-2-[2-({4-oxo-1H,2H,3H,4H-cyclopenta[c]chromen-7-yl}oxy)acetamido]propanoic acid

• ChemBase ID: 206490
• Molecular Formular: C24H23NO6S
• Molecular Mass: 453.50752
• Monoisotopic Mass: 453.12460846
• SMILES: c1(=O)c2c(c3c(o1)cc(OCC(=O)N[C@H](C(=O)O)CSCc1ccccc1)cc3)CCC2
• Canonical SMILES: O=C(N[C@H](C(=O)O)CSCc1ccccc1)COc1ccc2c(c1)oc(=O)c1c2CCC1
• InChI: InChI=1S/C24H23NO6S/c26-22(25-20(23(27)28)14-32-13-15-5-2-1-3-6-15)12-30-16-9-10-18-17-7-4-8-19(17)24(29)31-21(18)11-16/h1-3,5-6,9-11,20H,4,7-8,12-14H2,(H,25,26)(H,27,28)/t20-/m0/s1
• InChIKey: MXFWCABIXMEJFQ-FQEVSTJZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-3-(benzylsulfanyl)-2-[2-({4-oxo-1H,2H,3H,4H-cyclopenta[c]chromen-7-yl}oxy)acetamido]propanoic acid
• IUPAC Traditional name: (2R)-3-(benzylsulfanyl)-2-[2-({4-oxo-1H,2H,3H-cyclopenta[c]chromen-7-yl}oxy)acetamido]propanoic acid

Database IDs

• PubChem SID: 164262400
• PubChem CID: 1775736

CALCULATED PROPERTIES

• Acid pKa: 3.4398117
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.2497395
• LogD (pH = 7.4): -0.09330889
• Log P: 3.299197
• Molar Refractivity: 119.8708 cm^3
• Polarizability: 46.62617 Å^3
• Polar Surface Area: 101.93 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds