2-[[2-(3,4-dichloroanilino)-2-oxoethyl]-propan-2-ylamino]acetic acid

C13H16Cl2N2O3 — CID 60838290

IUPAC2-[[2-(3,4-dichloroanilino)-2-oxoethyl]-propan-2-ylamino]acetic acid
SMILESCC(C)N(CC(=O)O)CC(=O)Nc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C13H16Cl2N2O3/c1-8(2)17(7-13(19)20)6-12(18)16-9-3-4-10(14)11(15)5-9/h3-5,8H,6-7H2,1-2H3,(H,16,18)(H,19,20)
InChIKeyJVCPNDCOCHSVSR-UHFFFAOYSA-N
MW319.19 g/mol
LogP2.73
Rot. Bonds6

About 2-[[2-(3,4-dichloroanilino)-2-oxoethyl]-propan-2-ylamino]acetic acid

2-[[2-(3,4-dichloroanilino)-2-oxoethyl]-propan-2-ylamino]acetic acid (PubChem CID 60838290) has the molecular formula C13H16Cl2N2O3 and a molecular weight of 319.19 g/mol. Its IUPAC name is 2-[[2-(3,4-dichloroanilino)-2-oxoethyl]-propan-2-ylamino]acetic acid.

Molecular Properties

Compound Name2-[[2-(3,4-dichloroanilino)-2-oxoethyl]-propan-2-ylamino]acetic acid
PubChem CID60838290
Molecular FormulaC13H16Cl2N2O3
Molecular Weight319.19 g/mol
Exact Mass318.05
IUPAC Name2-[[2-(3,4-dichloroanilino)-2-oxoethyl]-propan-2-ylamino]acetic acid
SMILESCC(C)N(CC(=O)O)CC(=O)Nc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C13H16Cl2N2O3/c1-8(2)17(7-13(19)20)6-12(18)16-9-3-4-10(14)11(15)5-9/h3-5,8H,6-7H2,1-2H3,(H,16,18)(H,19,20)
InChIKeyJVCPNDCOCHSVSR-UHFFFAOYSA-N
XLogP2.73
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.19
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-(3,4-dichlorophenyl)-2-[methyl(propan-2-yl)amino]acetamide
CID 17430297
2-[[2-(3-fluoroanilino)-2-oxoethyl]-propan-2-ylamino]acetic acid
CID 60838270
3-[[2-(3,4-dichloroanilino)-2-oxoethyl]-methylamino]propanoic acid
CID 60704303
N-(3,4-dichlorophenyl)-2-[2-methylpropyl(methylsulfonyl)amino]acetamide
CID 113148609
2-[benzyl(propan-2-yl)amino]-N-[4-chloro-3-(trifluoromethyl)phenyl]acetamide
CID 109005704
N-(3,4-dichlorophenyl)-2-[dimethylsulfamoyl(methyl)amino]acetamide
CID 35303305
3-[[2-(4-chloroanilino)-2-oxoethyl]-propan-2-ylamino]propanoic acid
CID 60840352
N-(3,4-dichlorophenyl)-2-[methyl-[2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl]amino]acetamide
CID 8709970
N-(3,4-dichlorophenyl)-2-[diethylsulfamoyl(methyl)amino]acetamide
CID 31070757
N-(3,4-dichlorophenyl)-2-[methyl-[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl]amino]acetamide
CID 9198212
N-(3,4-dichlorophenyl)-2-(N-ethylanilino)acetamide
CID 54808800
N'-(3,4-dichlorophenyl)-N-(4-propan-2-ylphenyl)propanediamide
CID 108954400

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(3,4-dichloroanilino)-2-oxoethyl]-propan-2-ylamino]acetic acid?
The IUPAC name of 2-[[2-(3,4-dichloroanilino)-2-oxoethyl]-propan-2-ylamino]acetic acid (CID 60838290) is 2-[[2-(3,4-dichloroanilino)-2-oxoethyl]-propan-2-ylamino]acetic acid.
What is the SMILES notation for 2-[[2-(3,4-dichloroanilino)-2-oxoethyl]-propan-2-ylamino]acetic acid?
The canonical SMILES for 2-[[2-(3,4-dichloroanilino)-2-oxoethyl]-propan-2-ylamino]acetic acid is CC(C)N(CC(=O)O)CC(=O)Nc1ccc(Cl)c(Cl)c1.
What is the InChIKey of 2-[[2-(3,4-dichloroanilino)-2-oxoethyl]-propan-2-ylamino]acetic acid?
The InChIKey is JVCPNDCOCHSVSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16Cl2N2O3/c1-8(2)17(7-13(19)20)6-12(18)16-9-3-4-10(14)11(15)5-9/h3-5,8H,6-7H2,1-2H3,(H,16,18)(H,19,20).
What are the key properties of 2-[[2-(3,4-dichloroanilino)-2-oxoethyl]-propan-2-ylamino]acetic acid?
2-[[2-(3,4-dichloroanilino)-2-oxoethyl]-propan-2-ylamino]acetic acid has a molecular weight of 319.19 g/mol, XLogP of 2.73, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(3,4-dichloroanilino)-2-oxoethyl]-propan-2-ylamino]acetic acid is sourced from PubChem (CID 60838290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).