chempirical

3-[[[4-[4-[[[1-(2-Chlorophenyl)ethoxy]carbonyl]amino]-3-methyl-5-isoxazolyl]phenyl]methyl]thio]propanoic acid

C23H23ClN2O5SCAS 355025-24-0474.96 g/mol

Open in Covalent MOL file
NOSOOHNHOOCl
Aryl halideCarboxylic acidSulfide

Properties

Molecular formula
C23H23ClN2O5S
Molar mass
474.96 g/mol
Exact mass
474.1016 Da
logP
6.33Crippen estimate
Polar surface area
105.2 Ų
H-bond donors / acceptors
2 / 6
Rotatable bonds
9

Identifiers

CAS number
355025-24-0
SMILES
Cc1noc(-c2ccc(CSCCC(=O)O)cc2)c1N=C(O)OC(C)c1ccccc1Cl
InChIKey
LLIFMNUXGDHTRO-UHFFFAOYSA-N
InChI
InChI=1S/C23H23ClN2O5S/c1-14-21(25-23(29)30-15(2)18-5-3-4-6-19(18)24)22(31-26-14)17-9-7-16(8-10-17)13-32-12-11-20(27)28/h3-10,15H,11-13H2,1-2H3,(H,25,29)(H,27,28)

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Names and synonyms

3 names
  • Propanoic acid, 3-[[[4-[4-[[[1-(2-chlorophenyl)ethoxy]carbonyl]amino]-3-methyl-5-isoxazolyl]phenyl]methyl]thio]-
  • Ki 16425
  • 3-[[4-[4-[1-(2-Chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]methylsulfanyl]propanoic acid

Work with 3-[[[4-[4-[[[1-(2-Chlorophenyl)ethoxy]carbonyl]amino]-3-methyl-5-isoxazolyl]phenyl]methyl]thio]propanoic acid

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

6,8-Bis[(phenylmethyl)thio]octanoic acid95809-78-230 % similar β-Amino-2-chlorobenzenepropanoic acid68208-20-830 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

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