[2-(2-cyano-4-nitroanilino)-2-oxoethyl] (2S)-2-[(2,4-dichlorobenzoyl)amino]-4-methylsulfanylbutanoate

C21H18Cl2N4O6S — CID 98384594

IUPAC[2-(2-cyano-4-nitroanilino)-2-oxoethyl] (2S)-2-[(2,4-dichlorobenzoyl)amino]-4-methylsulfanylbutanoate
SMILESCSCC[C@H](NC(=O)c1ccc(Cl)cc1Cl)C(=O)OCC(=O)Nc1ccc([N+](=O)[O-])cc1C#N
InChIInChI=1S/C21H18Cl2N4O6S/c1-34-7-6-18(26-20(29)15-4-2-13(22)9-16(15)23)21(30)33-11-19(28)25-17-5-3-14(27(31)32)8-12(17)10-24/h2-5,8-9,18H,6-7,11H2,1H3,(H,25,28)(H,26,29)/t18-/m0/s1
InChIKeyXXJAWURHMFMIHM-SFHVURJKSA-N
MW525.37 g/mol
LogP3.81
Rot. Bonds10

About [2-(2-cyano-4-nitroanilino)-2-oxoethyl] (2S)-2-[(2,4-dichlorobenzoyl)amino]-4-methylsulfanylbutanoate

[2-(2-cyano-4-nitroanilino)-2-oxoethyl] (2S)-2-[(2,4-dichlorobenzoyl)amino]-4-methylsulfanylbutanoate (PubChem CID 98384594) has the molecular formula C21H18Cl2N4O6S and a molecular weight of 525.37 g/mol. Its IUPAC name is [2-(2-cyano-4-nitroanilino)-2-oxoethyl] (2S)-2-[(2,4-dichlorobenzoyl)amino]-4-methylsulfanylbutanoate.

Molecular Properties

Compound Name[2-(2-cyano-4-nitroanilino)-2-oxoethyl] (2S)-2-[(2,4-dichlorobenzoyl)amino]-4-methylsulfanylbutanoate
PubChem CID98384594
Molecular FormulaC21H18Cl2N4O6S
Molecular Weight525.37 g/mol
Exact Mass524.03
IUPAC Name[2-(2-cyano-4-nitroanilino)-2-oxoethyl] (2S)-2-[(2,4-dichlorobenzoyl)amino]-4-methylsulfanylbutanoate
SMILESCSCC[C@H](NC(=O)c1ccc(Cl)cc1Cl)C(=O)OCC(=O)Nc1ccc([N+](=O)[O-])cc1C#N
InChIInChI=1S/C21H18Cl2N4O6S/c1-34-7-6-18(26-20(29)15-4-2-13(22)9-16(15)23)21(30)33-11-19(28)25-17-5-3-14(27(31)32)8-12(17)10-24/h2-5,8-9,18H,6-7,11H2,1H3,(H,25,28)(H,26,29)/t18-/m0/s1
InChIKeyXXJAWURHMFMIHM-SFHVURJKSA-N
XLogP3.81
TPSA151.43 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.37
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

(4-nitrophenyl)methyl (2R)-2-[(2,4-dichlorobenzoyl)amino]-4-methylsulfanylbutanoate
CID 2493644
2-chloroprop-2-enyl 2-[(2-chloro-4-nitrobenzoyl)amino]-4-methylsulfanylbutanoate
CID 43020961
phenacyl (2S)-2-[(2-chloro-4-nitrobenzoyl)amino]-4-methylsulfanylbutanoate
CID 2092044
[2-(methylamino)-2-oxoethyl] (2S)-2-[(2,4-dichlorobenzoyl)amino]-4-methylsulfanylbutanoate
CID 7982774
[(E)-4-amino-3-cyano-2-oxopent-3-enyl] 2-[(2-chloro-4-nitrobenzoyl)amino]-4-methylsulfanylbutanoate
CID 6216075
cyanomethyl (2R)-2-[(2,4-dichlorobenzoyl)amino]-4-methylsulfanylbutanoate
CID 7982784
[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 2-[(2,4-dichlorobenzoyl)amino]-4-methylsulfanylbutanoate
CID 55324394
(2R)-2-[(2-chloro-4-nitrobenzoyl)amino]-4-methylsulfanylbutanoate
CID 2468369
(3,3-dimethyl-2-oxobutyl) (2S)-2-[(2,4-dichlorobenzoyl)amino]-4-methylsulfanylbutanoate
CID 7982790
[2-(3-ethylanilino)-2-oxoethyl] 2-[(2,4-dichlorobenzoyl)amino]-4-methylsulfanylbutanoate
CID 55324291
[(2R)-1-amino-1-oxopropan-2-yl] (2R)-2-[(2-chloro-4-nitrobenzoyl)amino]-4-methylsulfanylbutanoate
CID 7982800
[2-(5-chloro-2-methylanilino)-2-oxoethyl] 2-[(4-chlorobenzoyl)amino]-4-methylsulfanylbutanoate
CID 3671251

Frequently Asked Questions

What is the IUPAC name of [2-(2-cyano-4-nitroanilino)-2-oxoethyl] (2S)-2-[(2,4-dichlorobenzoyl)amino]-4-methylsulfanylbutanoate?
The IUPAC name of [2-(2-cyano-4-nitroanilino)-2-oxoethyl] (2S)-2-[(2,4-dichlorobenzoyl)amino]-4-methylsulfanylbutanoate (CID 98384594) is [2-(2-cyano-4-nitroanilino)-2-oxoethyl] (2S)-2-[(2,4-dichlorobenzoyl)amino]-4-methylsulfanylbutanoate.
What is the SMILES notation for [2-(2-cyano-4-nitroanilino)-2-oxoethyl] (2S)-2-[(2,4-dichlorobenzoyl)amino]-4-methylsulfanylbutanoate?
The canonical SMILES for [2-(2-cyano-4-nitroanilino)-2-oxoethyl] (2S)-2-[(2,4-dichlorobenzoyl)amino]-4-methylsulfanylbutanoate is CSCC[C@H](NC(=O)c1ccc(Cl)cc1Cl)C(=O)OCC(=O)Nc1ccc([N+](=O)[O-])cc1C#N.
What is the InChIKey of [2-(2-cyano-4-nitroanilino)-2-oxoethyl] (2S)-2-[(2,4-dichlorobenzoyl)amino]-4-methylsulfanylbutanoate?
The InChIKey is XXJAWURHMFMIHM-SFHVURJKSA-N. The full InChI is InChI=1S/C21H18Cl2N4O6S/c1-34-7-6-18(26-20(29)15-4-2-13(22)9-16(15)23)21(30)33-11-19(28)25-17-5-3-14(27(31)32)8-12(17)10-24/h2-5,8-9,18H,6-7,11H2,1H3,(H,25,28)(H,26,29)/t18-/m0/s1.
What are the key properties of [2-(2-cyano-4-nitroanilino)-2-oxoethyl] (2S)-2-[(2,4-dichlorobenzoyl)amino]-4-methylsulfanylbutanoate?
[2-(2-cyano-4-nitroanilino)-2-oxoethyl] (2S)-2-[(2,4-dichlorobenzoyl)amino]-4-methylsulfanylbutanoate has a molecular weight of 525.37 g/mol, XLogP of 3.81, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-cyano-4-nitroanilino)-2-oxoethyl] (2S)-2-[(2,4-dichlorobenzoyl)amino]-4-methylsulfanylbutanoate is sourced from PubChem (CID 98384594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).