[2-oxo-2-(2,4,5-trichloroanilino)ethyl] (2R)-2-benzamido-4-methylsulfanylbutanoate

C20H19Cl3N2O4S — CID 2097452

IUPAC[2-oxo-2-(2,4,5-trichloroanilino)ethyl] (2R)-2-benzamido-4-methylsulfanylbutanoate
SMILESCSCC[C@@H](NC(=O)c1ccccc1)C(=O)OCC(=O)Nc1cc(Cl)c(Cl)cc1Cl
InChIInChI=1S/C20H19Cl3N2O4S/c1-30-8-7-16(25-19(27)12-5-3-2-4-6-12)20(28)29-11-18(26)24-17-10-14(22)13(21)9-15(17)23/h2-6,9-10,16H,7-8,11H2,1H3,(H,24,26)(H,25,27)/t16-/m1/s1
InChIKeySQCHFBJCZBXPAJ-MRXNPFEDSA-N
MW489.81 g/mol
LogP4.68
Rot. Bonds9

About [2-oxo-2-(2,4,5-trichloroanilino)ethyl] (2R)-2-benzamido-4-methylsulfanylbutanoate

[2-oxo-2-(2,4,5-trichloroanilino)ethyl] (2R)-2-benzamido-4-methylsulfanylbutanoate (PubChem CID 2097452) has the molecular formula C20H19Cl3N2O4S and a molecular weight of 489.81 g/mol. Its IUPAC name is [2-oxo-2-(2,4,5-trichloroanilino)ethyl] (2R)-2-benzamido-4-methylsulfanylbutanoate.

Molecular Properties

Compound Name[2-oxo-2-(2,4,5-trichloroanilino)ethyl] (2R)-2-benzamido-4-methylsulfanylbutanoate
PubChem CID2097452
Molecular FormulaC20H19Cl3N2O4S
Molecular Weight489.81 g/mol
Exact Mass488.01
IUPAC Name[2-oxo-2-(2,4,5-trichloroanilino)ethyl] (2R)-2-benzamido-4-methylsulfanylbutanoate
SMILESCSCC[C@@H](NC(=O)c1ccccc1)C(=O)OCC(=O)Nc1cc(Cl)c(Cl)cc1Cl
InChIInChI=1S/C20H19Cl3N2O4S/c1-30-8-7-16(25-19(27)12-5-3-2-4-6-12)20(28)29-11-18(26)24-17-10-14(22)13(21)9-15(17)23/h2-6,9-10,16H,7-8,11H2,1H3,(H,24,26)(H,25,27)/t16-/m1/s1
InChIKeySQCHFBJCZBXPAJ-MRXNPFEDSA-N
XLogP4.68
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.81
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

[2-(2,5-dimethylanilino)-2-oxoethyl] (2S)-2-benzamido-4-methylsulfanylbutanoate
CID 7191259
[2-(2,4-difluoroanilino)-2-oxoethyl] (2S)-2-benzamido-4-methylsulfanylbutanoate
CID 2098198
[2-(2-cyanoanilino)-2-oxoethyl] (2R)-2-benzamido-4-methylsulfanylbutanoate
CID 7191240
[2-(3,4-dimethylanilino)-2-oxoethyl] (2R)-2-benzamido-4-methylsulfanylbutanoate
CID 7191225
[2-(carbamoylamino)-2-oxoethyl] 2-benzamido-4-methylsulfanylbutanoate
CID 42964952
[2-(5-chloro-2-methylanilino)-2-oxoethyl] 2-[(4-chlorobenzoyl)amino]-4-methylsulfanylbutanoate
CID 3671251
[2-[(4-methyl-2-pyridinyl)amino]-2-oxoethyl] (2R)-2-benzamido-4-methylsulfanylbutanoate
CID 7028412
[2-(4-bromo-3-methylanilino)-2-oxoethyl] (2R)-2-benzamido-4-methylsulfanylbutanoate
CID 51448622
ethyl 4-[[2-[(2R)-2-benzamido-4-methylsulfanylbutanoyl]oxyacetyl]amino]benzoate
CID 51448629
propyl (2S)-2-benzamido-4-methylsulfanylbutanoate
CID 67365199
[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl] 2-benzamido-4-methylsulfanylbutanoate
CID 2915351
[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl] (2R)-2-benzamido-4-methylsulfanylbutanoate
CID 2168849

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2,4,5-trichloroanilino)ethyl] (2R)-2-benzamido-4-methylsulfanylbutanoate?
The IUPAC name of [2-oxo-2-(2,4,5-trichloroanilino)ethyl] (2R)-2-benzamido-4-methylsulfanylbutanoate (CID 2097452) is [2-oxo-2-(2,4,5-trichloroanilino)ethyl] (2R)-2-benzamido-4-methylsulfanylbutanoate.
What is the SMILES notation for [2-oxo-2-(2,4,5-trichloroanilino)ethyl] (2R)-2-benzamido-4-methylsulfanylbutanoate?
The canonical SMILES for [2-oxo-2-(2,4,5-trichloroanilino)ethyl] (2R)-2-benzamido-4-methylsulfanylbutanoate is CSCC[C@@H](NC(=O)c1ccccc1)C(=O)OCC(=O)Nc1cc(Cl)c(Cl)cc1Cl.
What is the InChIKey of [2-oxo-2-(2,4,5-trichloroanilino)ethyl] (2R)-2-benzamido-4-methylsulfanylbutanoate?
The InChIKey is SQCHFBJCZBXPAJ-MRXNPFEDSA-N. The full InChI is InChI=1S/C20H19Cl3N2O4S/c1-30-8-7-16(25-19(27)12-5-3-2-4-6-12)20(28)29-11-18(26)24-17-10-14(22)13(21)9-15(17)23/h2-6,9-10,16H,7-8,11H2,1H3,(H,24,26)(H,25,27)/t16-/m1/s1.
What are the key properties of [2-oxo-2-(2,4,5-trichloroanilino)ethyl] (2R)-2-benzamido-4-methylsulfanylbutanoate?
[2-oxo-2-(2,4,5-trichloroanilino)ethyl] (2R)-2-benzamido-4-methylsulfanylbutanoate has a molecular weight of 489.81 g/mol, XLogP of 4.68, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(2,4,5-trichloroanilino)ethyl] (2R)-2-benzamido-4-methylsulfanylbutanoate is sourced from PubChem (CID 2097452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).