2-[methyl-[2-oxo-2-(2,4,5-trichloroanilino)ethyl]amino]acetic acid

C11H11Cl3N2O3 — CID 43442478

IUPAC2-[methyl-[2-oxo-2-(2,4,5-trichloroanilino)ethyl]amino]acetic acid
SMILESCN(CC(=O)O)CC(=O)Nc1cc(Cl)c(Cl)cc1Cl
InChIInChI=1S/C11H11Cl3N2O3/c1-16(5-11(18)19)4-10(17)15-9-3-7(13)6(12)2-8(9)14/h2-3H,4-5H2,1H3,(H,15,17)(H,18,19)
InChIKeyJGFXZPKNTGIWDC-UHFFFAOYSA-N
MW325.58 g/mol
LogP2.60
Rot. Bonds5

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

2-[methyl-[2-oxo-2-(2,4,5-trichloroanilino)ethyl]amino]acetic acid (PubChem CID 43442478) has the molecular formula C11H11Cl3N2O3 and a molecular weight of 325.58 g/mol. Its IUPAC name is 2-[methyl-[2-oxo-2-(2,4,5-trichloroanilino)ethyl]amino]acetic acid.

Molecular Properties

Compound Name2-[methyl-[2-oxo-2-(2,4,5-trichloroanilino)ethyl]amino]acetic acid
PubChem CID43442478
Molecular FormulaC11H11Cl3N2O3
Molecular Weight325.58 g/mol
Exact Mass323.98
IUPAC Name2-[methyl-[2-oxo-2-(2,4,5-trichloroanilino)ethyl]amino]acetic acid
SMILESCN(CC(=O)O)CC(=O)Nc1cc(Cl)c(Cl)cc1Cl
InChIInChI=1S/C11H11Cl3N2O3/c1-16(5-11(18)19)4-10(17)15-9-3-7(13)6(12)2-8(9)14/h2-3H,4-5H2,1H3,(H,15,17)(H,18,19)
InChIKeyJGFXZPKNTGIWDC-UHFFFAOYSA-N
XLogP2.60
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.58
LogP ≤ 52.60
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-(tert-butylamino)-2-oxoethyl]-methylamino]-N-(2,4,5-trichlorophenyl)acetamide
CID 8756684
2-[2-aminoethyl(methyl)amino]-N-(2,4,5-trichlorophenyl)acetamide
CID 62688637
2-[methyl-[2-oxo-2-(2,4,5-trichloroanilino)ethyl]amino]propanoic acid;hydrochloride
CID 119913466
2-[[2-oxo-2-(2,4,5-trichloroanilino)ethyl]-prop-2-enylamino]acetic acid
CID 79269937
3-[[2-(2,5-dichloroanilino)-2-oxoethyl]-methylamino]propanoic acid
CID 60986545
2-[[2-(4-chloro-2-methoxycarbonylanilino)-2-oxoethyl]-methylamino]acetic acid
CID 51040154
2-[butan-2-yl-[(2,4,5-trichlorophenyl)carbamoyl]amino]acetic acid
CID 61181583
N-cyclopropyl-4-[[methyl-[2-oxo-2-(2,4,5-trichloroanilino)ethyl]amino]methyl]benzamide
CID 34622925
2-[methyl(pyrrolidin-3-yl)amino]-N-(2,4,5-trichlorophenyl)acetamide
CID 63298307
N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[[2-(dimethylamino)-2-oxoethyl]-methylamino]acetamide
CID 8711935
4-methyl-3-oxo-N-(2,4,5-trichlorophenyl)pentanamide
CID 121015861
2-[cyclopropylmethyl(ethyl)amino]-N-(2,4,5-trichlorophenyl)acetamide
CID 86946248

Frequently Asked Questions

What is the IUPAC name of 2-[methyl-[2-oxo-2-(2,4,5-trichloroanilino)ethyl]amino]acetic acid?
The IUPAC name of 2-[methyl-[2-oxo-2-(2,4,5-trichloroanilino)ethyl]amino]acetic acid (CID 43442478) is 2-[methyl-[2-oxo-2-(2,4,5-trichloroanilino)ethyl]amino]acetic acid.
What is the SMILES notation for 2-[methyl-[2-oxo-2-(2,4,5-trichloroanilino)ethyl]amino]acetic acid?
The canonical SMILES for 2-[methyl-[2-oxo-2-(2,4,5-trichloroanilino)ethyl]amino]acetic acid is CN(CC(=O)O)CC(=O)Nc1cc(Cl)c(Cl)cc1Cl.
What is the InChIKey of 2-[methyl-[2-oxo-2-(2,4,5-trichloroanilino)ethyl]amino]acetic acid?
The InChIKey is JGFXZPKNTGIWDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11Cl3N2O3/c1-16(5-11(18)19)4-10(17)15-9-3-7(13)6(12)2-8(9)14/h2-3H,4-5H2,1H3,(H,15,17)(H,18,19).
What are the key properties of 2-[methyl-[2-oxo-2-(2,4,5-trichloroanilino)ethyl]amino]acetic acid?
2-[methyl-[2-oxo-2-(2,4,5-trichloroanilino)ethyl]amino]acetic acid has a molecular weight of 325.58 g/mol, XLogP of 2.60, 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]acetic acid is sourced from PubChem (CID 43442478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).