3-[[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl]amino]propanoic acid

C13H17ClN2O3 — CID 43466438

IUPAC3-[[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl]amino]propanoic acid
SMILESCc1cc(C)c(NC(=O)CNCCC(=O)O)c(Cl)c1
InChIInChI=1S/C13H17ClN2O3/c1-8-5-9(2)13(10(14)6-8)16-11(17)7-15-4-3-12(18)19/h5-6,15H,3-4,7H2,1-2H3,(H,16,17)(H,18,19)
InChIKeyGCWVTSFJLDRXIZ-UHFFFAOYSA-N
MW284.74 g/mol
LogP1.96
Rot. Bonds6

About 3-[[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl]amino]propanoic acid

3-[[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl]amino]propanoic acid (PubChem CID 43466438) has the molecular formula C13H17ClN2O3 and a molecular weight of 284.74 g/mol. Its IUPAC name is 3-[[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl]amino]propanoic acid
PubChem CID43466438
Molecular FormulaC13H17ClN2O3
Molecular Weight284.74 g/mol
Exact Mass284.09
IUPAC Name3-[[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl]amino]propanoic acid
SMILESCc1cc(C)c(NC(=O)CNCCC(=O)O)c(Cl)c1
InChIInChI=1S/C13H17ClN2O3/c1-8-5-9(2)13(10(14)6-8)16-11(17)7-15-4-3-12(18)19/h5-6,15H,3-4,7H2,1-2H3,(H,16,17)(H,18,19)
InChIKeyGCWVTSFJLDRXIZ-UHFFFAOYSA-N
XLogP1.96
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.74
LogP ≤ 51.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl]sulfanylpropanoic acid
CID 43237231
3-(2-chloro-4,6-dimethylanilino)propanoic acid
CID 82316593
2-chloro-N-(2-chloro-4,6-dimethylphenyl)acetamide
CID 2110931
N-(2-chloro-4,6-dimethylphenyl)-2-[3-(dimethylamino)propylamino]acetamide
CID 108995128
N-(2-chloro-4,6-dimethylphenyl)-2-(3-phenylpropylamino)acetamide
CID 109005062
N-(2-chloro-4,6-dimethylphenyl)-2-(methylamino)acetamide
CID 83537406
2-[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl]sulfanylacetic acid
CID 43237551
2-bromo-N-(2-chloro-4,6-dimethylphenyl)acetamide
CID 81223490
N-[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl]butanamide
CID 112998242
N-(2-chloro-4,6-dimethylphenyl)-2-[(4-chlorophenyl)methylamino]acetamide
CID 108998149
N-(2-chloro-4,6-dimethylphenyl)-5-hydroxypentanamide
CID 79018968
3-[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl]sulfanylbutanoic acid
CID 66137179

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl]amino]propanoic acid?
The IUPAC name of 3-[[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl]amino]propanoic acid (CID 43466438) is 3-[[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl]amino]propanoic acid.
What is the SMILES notation for 3-[[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl]amino]propanoic acid?
The canonical SMILES for 3-[[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl]amino]propanoic acid is Cc1cc(C)c(NC(=O)CNCCC(=O)O)c(Cl)c1.
What is the InChIKey of 3-[[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl]amino]propanoic acid?
The InChIKey is GCWVTSFJLDRXIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2O3/c1-8-5-9(2)13(10(14)6-8)16-11(17)7-15-4-3-12(18)19/h5-6,15H,3-4,7H2,1-2H3,(H,16,17)(H,18,19).
What are the key properties of 3-[[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl]amino]propanoic acid?
3-[[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl]amino]propanoic acid has a molecular weight of 284.74 g/mol, XLogP of 1.96, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl]amino]propanoic acid is sourced from PubChem (CID 43466438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).