2-[methyl-[2-oxo-2-(2,4,5-trichloroanilino)ethyl]amino]propanoic acid;hydrochloride

C12H14Cl4N2O3 — CID 119913466

IUPAC2-[methyl-[2-oxo-2-(2,4,5-trichloroanilino)ethyl]amino]propanoic acid;hydrochloride
SMILESCC(C(=O)O)N(C)CC(=O)Nc1cc(Cl)c(Cl)cc1Cl.Cl
InChIInChI=1S/C12H13Cl3N2O3.ClH/c1-6(12(19)20)17(2)5-11(18)16-10-4-8(14)7(13)3-9(10)15;/h3-4,6H,5H2,1-2H3,(H,16,18)(H,19,20);1H
InChIKeyLLSQUCYZPVHVTI-UHFFFAOYSA-N
MW376.07 g/mol
LogP3.41
Rot. Bonds5

About 2-[methyl-[2-oxo-2-(2,4,5-trichloroanilino)ethyl]amino]propanoic acid;hydrochloride

2-[methyl-[2-oxo-2-(2,4,5-trichloroanilino)ethyl]amino]propanoic acid;hydrochloride (PubChem CID 119913466) has the molecular formula C12H14Cl4N2O3 and a molecular weight of 376.07 g/mol. Its IUPAC name is 2-[methyl-[2-oxo-2-(2,4,5-trichloroanilino)ethyl]amino]propanoic acid;hydrochloride.

Molecular Properties

Compound Name2-[methyl-[2-oxo-2-(2,4,5-trichloroanilino)ethyl]amino]propanoic acid;hydrochloride
PubChem CID119913466
Molecular FormulaC12H14Cl4N2O3
Molecular Weight376.07 g/mol
Exact Mass373.98
IUPAC Name2-[methyl-[2-oxo-2-(2,4,5-trichloroanilino)ethyl]amino]propanoic acid;hydrochloride
SMILESCC(C(=O)O)N(C)CC(=O)Nc1cc(Cl)c(Cl)cc1Cl.Cl
InChIInChI=1S/C12H13Cl3N2O3.ClH/c1-6(12(19)20)17(2)5-11(18)16-10-4-8(14)7(13)3-9(10)15;/h3-4,6H,5H2,1-2H3,(H,16,18)(H,19,20);1H
InChIKeyLLSQUCYZPVHVTI-UHFFFAOYSA-N
XLogP3.41
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.07
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[[2-(2-chloro-4-fluoroanilino)-2-oxoethyl]-methylamino]propanoic acid;hydrochloride
CID 119913739
2-[[2-(4-chloro-2-fluoroanilino)-2-oxoethyl]-methylamino]propanoic acid
CID 62638871
2-[methyl-[2-oxo-2-(2,4,5-trichloroanilino)ethyl]amino]acetic acid
CID 43442478
2-[[2-(2-fluoroanilino)-2-oxoethyl]-methylamino]propanoic acid;hydrochloride
CID 119913197
2-[[2-[1-(3,4-dichlorophenyl)ethylamino]-2-oxoethyl]-methylamino]propanoic acid;hydrochloride
CID 119913222
2-[[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]-methylamino]propanoic acid;hydrochloride
CID 119912902
2-[methyl-[2-oxo-2-(4-propan-2-ylanilino)ethyl]amino]propanoic acid;hydrochloride
CID 119912479
(2R)-2-[[2-oxo-2-(2,4,5-trichloroanilino)ethyl]amino]propanoic acid
CID 83194030
2-[[2-(2,4-dimethoxyanilino)-2-oxoethyl]-methylamino]propanoic acid;hydrochloride
CID 119912912
2-[2-aminoethyl(methyl)amino]-N-(2,4,5-trichlorophenyl)acetamide
CID 62688637
4-methyl-3-oxo-N-(2,4,5-trichlorophenyl)pentanamide
CID 121015861
2-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]-N-(2,4,5-trichlorophenyl)acetamide
CID 8756684

Frequently Asked Questions

What is the IUPAC name of 2-[methyl-[2-oxo-2-(2,4,5-trichloroanilino)ethyl]amino]propanoic acid;hydrochloride?
The IUPAC name of 2-[methyl-[2-oxo-2-(2,4,5-trichloroanilino)ethyl]amino]propanoic acid;hydrochloride (CID 119913466) is 2-[methyl-[2-oxo-2-(2,4,5-trichloroanilino)ethyl]amino]propanoic acid;hydrochloride.
What is the SMILES notation for 2-[methyl-[2-oxo-2-(2,4,5-trichloroanilino)ethyl]amino]propanoic acid;hydrochloride?
The canonical SMILES for 2-[methyl-[2-oxo-2-(2,4,5-trichloroanilino)ethyl]amino]propanoic acid;hydrochloride is CC(C(=O)O)N(C)CC(=O)Nc1cc(Cl)c(Cl)cc1Cl.Cl.
What is the InChIKey of 2-[methyl-[2-oxo-2-(2,4,5-trichloroanilino)ethyl]amino]propanoic acid;hydrochloride?
The InChIKey is LLSQUCYZPVHVTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13Cl3N2O3.ClH/c1-6(12(19)20)17(2)5-11(18)16-10-4-8(14)7(13)3-9(10)15;/h3-4,6H,5H2,1-2H3,(H,16,18)(H,19,20);1H.
What are the key properties of 2-[methyl-[2-oxo-2-(2,4,5-trichloroanilino)ethyl]amino]propanoic acid;hydrochloride?
2-[methyl-[2-oxo-2-(2,4,5-trichloroanilino)ethyl]amino]propanoic acid;hydrochloride has a molecular weight of 376.07 g/mol, XLogP of 3.41, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl-[2-oxo-2-(2,4,5-trichloroanilino)ethyl]amino]propanoic acid;hydrochloride is sourced from PubChem (CID 119913466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).