[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] (2S)-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanoate

C20H20FN3O6S — CID 41081758

IUPAC[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] (2S)-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanoate
SMILESCc1ccc(NC(=O)CS[C@@H](C)C(=O)OCC(=O)Nc2cc([N+](=O)[O-])ccc2F)cc1
InChIInChI=1S/C20H20FN3O6S/c1-12-3-5-14(6-4-12)22-19(26)11-31-13(2)20(27)30-10-18(25)23-17-9-15(24(28)29)7-8-16(17)21/h3-9,13H,10-11H2,1-2H3,(H,22,26)(H,23,25)/t13-/m0/s1
InChIKeyVGCDOCLQIIMSDN-ZDUSSCGKSA-N
MW449.46 g/mol
LogP3.28
Rot. Bonds9

About [2-(2-fluoro-5-nitroanilino)-2-oxoethyl] (2S)-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanoate

[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] (2S)-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanoate (PubChem CID 41081758) has the molecular formula C20H20FN3O6S and a molecular weight of 449.46 g/mol. Its IUPAC name is [2-(2-fluoro-5-nitroanilino)-2-oxoethyl] (2S)-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanoate.

Molecular Properties

Compound Name[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] (2S)-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanoate
PubChem CID41081758
Molecular FormulaC20H20FN3O6S
Molecular Weight449.46 g/mol
Exact Mass449.11
IUPAC Name[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] (2S)-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanoate
SMILESCc1ccc(NC(=O)CS[C@@H](C)C(=O)OCC(=O)Nc2cc([N+](=O)[O-])ccc2F)cc1
InChIInChI=1S/C20H20FN3O6S/c1-12-3-5-14(6-4-12)22-19(26)11-31-13(2)20(27)30-10-18(25)23-17-9-15(24(28)29)7-8-16(17)21/h3-9,13H,10-11H2,1-2H3,(H,22,26)(H,23,25)/t13-/m0/s1
InChIKeyVGCDOCLQIIMSDN-ZDUSSCGKSA-N
XLogP3.28
TPSA127.64 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.46
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[2-(2-fluoro-4-methylanilino)-2-oxoethyl] 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoate
CID 16518932
[2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl] (2S)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoate
CID 41170191
[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 4-methylbenzoate
CID 2506674
[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 2-methylpentanoate
CID 5236524
[2-(2-bromo-4-methylanilino)-2-oxoethyl] 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoate
CID 42980426
N-(2-fluoro-5-nitrophenyl)-2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]sulfanyl]acetamide
CID 7804955
[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 3-(4-methylphenyl)thiophene-2-carboxylate
CID 7735431
[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] (E)-but-2-enoate
CID 2508455
[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] (2S)-2-(4-cyanophenoxy)propanoate
CID 7984294
N-(4-methylphenyl)-2-[2-(4-nitroanilino)-2-oxoethyl]sulfanylacetamide
CID 55363585
[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 2-(2,6-dimethylphenoxy)acetate
CID 8528096
[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] (2R)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoate
CID 7892732

Frequently Asked Questions

What is the IUPAC name of [2-(2-fluoro-5-nitroanilino)-2-oxoethyl] (2S)-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanoate?
The IUPAC name of [2-(2-fluoro-5-nitroanilino)-2-oxoethyl] (2S)-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanoate (CID 41081758) is [2-(2-fluoro-5-nitroanilino)-2-oxoethyl] (2S)-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanoate.
What is the SMILES notation for [2-(2-fluoro-5-nitroanilino)-2-oxoethyl] (2S)-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanoate?
The canonical SMILES for [2-(2-fluoro-5-nitroanilino)-2-oxoethyl] (2S)-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanoate is Cc1ccc(NC(=O)CS[C@@H](C)C(=O)OCC(=O)Nc2cc([N+](=O)[O-])ccc2F)cc1.
What is the InChIKey of [2-(2-fluoro-5-nitroanilino)-2-oxoethyl] (2S)-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanoate?
The InChIKey is VGCDOCLQIIMSDN-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H20FN3O6S/c1-12-3-5-14(6-4-12)22-19(26)11-31-13(2)20(27)30-10-18(25)23-17-9-15(24(28)29)7-8-16(17)21/h3-9,13H,10-11H2,1-2H3,(H,22,26)(H,23,25)/t13-/m0/s1.
What are the key properties of [2-(2-fluoro-5-nitroanilino)-2-oxoethyl] (2S)-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanoate?
[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] (2S)-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanoate has a molecular weight of 449.46 g/mol, XLogP of 3.28, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-fluoro-5-nitroanilino)-2-oxoethyl] (2S)-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanoate is sourced from PubChem (CID 41081758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).