[(2R)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] 2-(2,5-difluorophenyl)sulfanylacetate

C19H19F2NO3S — CID 9000940

IUPAC[(2R)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] 2-(2,5-difluorophenyl)sulfanylacetate
SMILESCc1ccc(CNC(=O)[C@@H](C)OC(=O)CSc2cc(F)ccc2F)cc1
InChIInChI=1S/C19H19F2NO3S/c1-12-3-5-14(6-4-12)10-22-19(24)13(2)25-18(23)11-26-17-9-15(20)7-8-16(17)21/h3-9,13H,10-11H2,1-2H3,(H,22,24)/t13-/m1/s1
InChIKeyRDUXAJBZZXJTIS-CYBMUJFWSA-N
MW379.43 g/mol
LogP3.61
Rot. Bonds7

About [(2R)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] 2-(2,5-difluorophenyl)sulfanylacetate

[(2R)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] 2-(2,5-difluorophenyl)sulfanylacetate (PubChem CID 9000940) has the molecular formula C19H19F2NO3S and a molecular weight of 379.43 g/mol. Its IUPAC name is [(2R)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] 2-(2,5-difluorophenyl)sulfanylacetate.

Molecular Properties

Compound Name[(2R)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] 2-(2,5-difluorophenyl)sulfanylacetate
PubChem CID9000940
Molecular FormulaC19H19F2NO3S
Molecular Weight379.43 g/mol
Exact Mass379.11
IUPAC Name[(2R)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] 2-(2,5-difluorophenyl)sulfanylacetate
SMILESCc1ccc(CNC(=O)[C@@H](C)OC(=O)CSc2cc(F)ccc2F)cc1
InChIInChI=1S/C19H19F2NO3S/c1-12-3-5-14(6-4-12)10-22-19(24)13(2)25-18(23)11-26-17-9-15(20)7-8-16(17)21/h3-9,13H,10-11H2,1-2H3,(H,22,24)/t13-/m1/s1
InChIKeyRDUXAJBZZXJTIS-CYBMUJFWSA-N
XLogP3.61
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.43
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(2R)-1-[(2-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 2-(2,5-difluorophenyl)sulfanylacetate
CID 9000925
[(2S)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 2-(4-methylphenyl)acetate
CID 9063142
[(2R)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] 2-(4-methoxyphenyl)sulfanylacetate
CID 8999033
[(2S)-1-(benzylamino)-1-oxopropan-2-yl] 2-(2,4-dimethylphenyl)sulfanylacetate
CID 7352842
[(2S)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 2-(4-ethoxyphenyl)sulfanylacetate
CID 8943909
[(2R)-1-(4-ethoxyanilino)-1-oxopropan-2-yl] 2-(2,5-difluorophenyl)sulfanylacetate
CID 9000828
5-[(2,5-difluorophenyl)sulfanylmethyl]-N-[(4-methylphenyl)methyl]-1,3,4-thiadiazole-2-carboxamide
CID 33346022
[1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 2-(2-methylphenyl)acetate
CID 46646661
[(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] 2-(2-fluorophenyl)sulfanylacetate
CID 7355052
[(2S)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] 5-(4-fluorophenyl)furan-2-carboxylate
CID 8995585
[(2R)-1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] 2-(2,5-difluorophenyl)sulfanylacetate
CID 9000972
[(2S)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] 2-(4-acetamidophenyl)acetate
CID 9061147

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] 2-(2,5-difluorophenyl)sulfanylacetate?
The IUPAC name of [(2R)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] 2-(2,5-difluorophenyl)sulfanylacetate (CID 9000940) is [(2R)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] 2-(2,5-difluorophenyl)sulfanylacetate.
What is the SMILES notation for [(2R)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] 2-(2,5-difluorophenyl)sulfanylacetate?
The canonical SMILES for [(2R)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] 2-(2,5-difluorophenyl)sulfanylacetate is Cc1ccc(CNC(=O)[C@@H](C)OC(=O)CSc2cc(F)ccc2F)cc1.
What is the InChIKey of [(2R)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] 2-(2,5-difluorophenyl)sulfanylacetate?
The InChIKey is RDUXAJBZZXJTIS-CYBMUJFWSA-N. The full InChI is InChI=1S/C19H19F2NO3S/c1-12-3-5-14(6-4-12)10-22-19(24)13(2)25-18(23)11-26-17-9-15(20)7-8-16(17)21/h3-9,13H,10-11H2,1-2H3,(H,22,24)/t13-/m1/s1.
What are the key properties of [(2R)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] 2-(2,5-difluorophenyl)sulfanylacetate?
[(2R)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] 2-(2,5-difluorophenyl)sulfanylacetate has a molecular weight of 379.43 g/mol, XLogP of 3.61, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] 2-(2,5-difluorophenyl)sulfanylacetate is sourced from PubChem (CID 9000940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).