[(2R)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 2-[2-(3-methylanilino)-2-oxoethyl]sulfanylacetate

C20H21FN2O4S — CID 7684289

IUPAC[(2R)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 2-[2-(3-methylanilino)-2-oxoethyl]sulfanylacetate
SMILESCc1cccc(NC(=O)CSCC(=O)O[C@H](C)C(=O)Nc2ccc(F)cc2)c1
InChIInChI=1S/C20H21FN2O4S/c1-13-4-3-5-17(10-13)22-18(24)11-28-12-19(25)27-14(2)20(26)23-16-8-6-15(21)7-9-16/h3-10,14H,11-12H2,1-2H3,(H,22,24)(H,23,26)/t14-/m1/s1
InChIKeyJRXFBZLCOQLKGA-CQSZACIVSA-N
MW404.46 g/mol
LogP3.38
Rot. Bonds8

About [(2R)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 2-[2-(3-methylanilino)-2-oxoethyl]sulfanylacetate

[(2R)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 2-[2-(3-methylanilino)-2-oxoethyl]sulfanylacetate (PubChem CID 7684289) has the molecular formula C20H21FN2O4S and a molecular weight of 404.46 g/mol. Its IUPAC name is [(2R)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 2-[2-(3-methylanilino)-2-oxoethyl]sulfanylacetate.

Molecular Properties

Compound Name[(2R)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 2-[2-(3-methylanilino)-2-oxoethyl]sulfanylacetate
PubChem CID7684289
Molecular FormulaC20H21FN2O4S
Molecular Weight404.46 g/mol
Exact Mass404.12
IUPAC Name[(2R)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 2-[2-(3-methylanilino)-2-oxoethyl]sulfanylacetate
SMILESCc1cccc(NC(=O)CSCC(=O)O[C@H](C)C(=O)Nc2ccc(F)cc2)c1
InChIInChI=1S/C20H21FN2O4S/c1-13-4-3-5-17(10-13)22-18(24)11-28-12-19(25)27-14(2)20(26)23-16-8-6-15(21)7-9-16/h3-10,14H,11-12H2,1-2H3,(H,22,24)(H,23,26)/t14-/m1/s1
InChIKeyJRXFBZLCOQLKGA-CQSZACIVSA-N
XLogP3.38
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.46
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [(2R)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 2-[2-(3-methylanilino)-2-oxoethyl]sulfanylacetate with MolForge

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Related Compounds

[(2R)-1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl] 2-[2-(3-methylanilino)-2-oxoethyl]sulfanylacetate
CID 8576420
[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylacetate
CID 7812214
(2S)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-N-(3-methylphenyl)propanamide
CID 41037733
[(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-[2-(3-methylanilino)-2-oxoethyl]sulfanylacetate
CID 7684285
[(2R)-1-(3-fluoroanilino)-1-oxopropan-2-yl] 2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylacetate
CID 8577668
[(2S)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 2-[2-(3-methylanilino)-2-oxoethyl]sulfanylacetate
CID 7684228
[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 2-[(3-methylbenzoyl)amino]acetate
CID 9363910
(2R)-2-(4-fluorophenoxy)-N-(3-methylphenyl)propanamide
CID 26218148
2-[2-[[(1S)-1-(2,4-difluorophenyl)ethyl]amino]-2-oxoethyl]sulfanyl-N-(3-methylphenyl)acetamide
CID 9221151
[(2R)-1-(3-methylanilino)-1-oxopropan-2-yl] 2-phenylacetate
CID 7874773
[(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] 2-[2-(4-methylanilino)-2-oxoethyl]sulfanylacetate
CID 7813293
2-(4-fluoroanilino)-N-(3-methylphenyl)propanamide
CID 46757746

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 2-[2-(3-methylanilino)-2-oxoethyl]sulfanylacetate?
The IUPAC name of [(2R)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 2-[2-(3-methylanilino)-2-oxoethyl]sulfanylacetate (CID 7684289) is [(2R)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 2-[2-(3-methylanilino)-2-oxoethyl]sulfanylacetate.
What is the SMILES notation for [(2R)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 2-[2-(3-methylanilino)-2-oxoethyl]sulfanylacetate?
The canonical SMILES for [(2R)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 2-[2-(3-methylanilino)-2-oxoethyl]sulfanylacetate is Cc1cccc(NC(=O)CSCC(=O)O[C@H](C)C(=O)Nc2ccc(F)cc2)c1.
What is the InChIKey of [(2R)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 2-[2-(3-methylanilino)-2-oxoethyl]sulfanylacetate?
The InChIKey is JRXFBZLCOQLKGA-CQSZACIVSA-N. The full InChI is InChI=1S/C20H21FN2O4S/c1-13-4-3-5-17(10-13)22-18(24)11-28-12-19(25)27-14(2)20(26)23-16-8-6-15(21)7-9-16/h3-10,14H,11-12H2,1-2H3,(H,22,24)(H,23,26)/t14-/m1/s1.
What are the key properties of [(2R)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 2-[2-(3-methylanilino)-2-oxoethyl]sulfanylacetate?
[(2R)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 2-[2-(3-methylanilino)-2-oxoethyl]sulfanylacetate has a molecular weight of 404.46 g/mol, XLogP of 3.38, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 2-[2-(3-methylanilino)-2-oxoethyl]sulfanylacetate is sourced from PubChem (CID 7684289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).