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

C19H19F2NO4S — CID 9000925

IUPAC[(2R)-1-[(2-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 2-(2,5-difluorophenyl)sulfanylacetate
SMILESCOc1ccccc1CNC(=O)[C@@H](C)OC(=O)CSc1cc(F)ccc1F
InChIInChI=1S/C19H19F2NO4S/c1-12(19(24)22-10-13-5-3-4-6-16(13)25-2)26-18(23)11-27-17-9-14(20)7-8-15(17)21/h3-9,12H,10-11H2,1-2H3,(H,22,24)/t12-/m1/s1
InChIKeyPTGOSZJPHCUSCF-GFCCVEGCSA-N
MW395.43 g/mol
LogP3.31
Rot. Bonds8

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

[(2R)-1-[(2-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 2-(2,5-difluorophenyl)sulfanylacetate (PubChem CID 9000925) has the molecular formula C19H19F2NO4S and a molecular weight of 395.43 g/mol. Its IUPAC name is [(2R)-1-[(2-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 2-(2,5-difluorophenyl)sulfanylacetate.

Molecular Properties

Compound Name[(2R)-1-[(2-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 2-(2,5-difluorophenyl)sulfanylacetate
PubChem CID9000925
Molecular FormulaC19H19F2NO4S
Molecular Weight395.43 g/mol
Exact Mass395.10
IUPAC Name[(2R)-1-[(2-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 2-(2,5-difluorophenyl)sulfanylacetate
SMILESCOc1ccccc1CNC(=O)[C@@H](C)OC(=O)CSc1cc(F)ccc1F
InChIInChI=1S/C19H19F2NO4S/c1-12(19(24)22-10-13-5-3-4-6-16(13)25-2)26-18(23)11-27-17-9-14(20)7-8-15(17)21/h3-9,12H,10-11H2,1-2H3,(H,22,24)/t12-/m1/s1
InChIKeyPTGOSZJPHCUSCF-GFCCVEGCSA-N
XLogP3.31
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.43
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(2R)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] 2-(2,5-difluorophenyl)sulfanylacetate
CID 9000940
[(2S)-1-[(2-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 5-chloro-2-fluorobenzoate
CID 8625482
[(2S)-1-[(2-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 4-chloro-2-fluorobenzoate
CID 8664630
[(2S)-1-[(2-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 2-bromo-4-fluorobenzoate
CID 8975522
2-(2-fluorophenyl)sulfanyl-N-[(2-methoxyphenyl)methyl]acetamide
CID 7697455
[(2S)-1-[(2-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 2-fluoro-4-methoxybenzoate
CID 8976164
[1-[(2-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 3-(3,5-dimethylpyrazol-1-yl)propanoate
CID 55506427
[(2S)-1-[(2-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 2-(4-acetamidophenyl)acetate
CID 9061126
[(2R)-1-(4-ethoxyanilino)-1-oxopropan-2-yl] 2-(2,5-difluorophenyl)sulfanylacetate
CID 9000828
(2S)-2-ethoxy-N-[(4-fluoro-2-methoxyphenyl)methyl]propanamide
CID 126439717
[1-[(2-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 2-phenylsulfanylpropanoate
CID 55422649
[(2S)-1-(benzylamino)-1-oxopropan-2-yl] 2-(3-fluoro-4-methoxyphenyl)acetate
CID 8667211

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[(2-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 2-(2,5-difluorophenyl)sulfanylacetate?
The IUPAC name of [(2R)-1-[(2-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 2-(2,5-difluorophenyl)sulfanylacetate (CID 9000925) is [(2R)-1-[(2-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 2-(2,5-difluorophenyl)sulfanylacetate.
What is the SMILES notation for [(2R)-1-[(2-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 2-(2,5-difluorophenyl)sulfanylacetate?
The canonical SMILES for [(2R)-1-[(2-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 2-(2,5-difluorophenyl)sulfanylacetate is COc1ccccc1CNC(=O)[C@@H](C)OC(=O)CSc1cc(F)ccc1F.
What is the InChIKey of [(2R)-1-[(2-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 2-(2,5-difluorophenyl)sulfanylacetate?
The InChIKey is PTGOSZJPHCUSCF-GFCCVEGCSA-N. The full InChI is InChI=1S/C19H19F2NO4S/c1-12(19(24)22-10-13-5-3-4-6-16(13)25-2)26-18(23)11-27-17-9-14(20)7-8-15(17)21/h3-9,12H,10-11H2,1-2H3,(H,22,24)/t12-/m1/s1.
What are the key properties of [(2R)-1-[(2-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 2-(2,5-difluorophenyl)sulfanylacetate?
[(2R)-1-[(2-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 2-(2,5-difluorophenyl)sulfanylacetate has a molecular weight of 395.43 g/mol, XLogP of 3.31, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[(2-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 2-(2,5-difluorophenyl)sulfanylacetate is sourced from PubChem (CID 9000925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).