3-[2,3-dichloroprop-2-enyl(methyl)amino]propanoic acid

C7H11Cl2NO2 — CID 79173884

IUPAC3-[2,3-dichloroprop-2-enyl(methyl)amino]propanoic acid
SMILESCN(CCC(=O)O)CC(Cl)=CCl
InChIInChI=1S/C7H11Cl2NO2/c1-10(3-2-7(11)12)5-6(9)4-8/h4H,2-3,5H2,1H3,(H,11,12)
InChIKeyOKWJJHKBUVXFMO-UHFFFAOYSA-N
MW212.08 g/mol
LogP1.71
Rot. Bonds5

About 3-[2,3-dichloroprop-2-enyl(methyl)amino]propanoic acid

3-[2,3-dichloroprop-2-enyl(methyl)amino]propanoic acid (PubChem CID 79173884) has the molecular formula C7H11Cl2NO2 and a molecular weight of 212.08 g/mol. Its IUPAC name is 3-[2,3-dichloroprop-2-enyl(methyl)amino]propanoic acid.

Molecular Properties

Compound Name3-[2,3-dichloroprop-2-enyl(methyl)amino]propanoic acid
PubChem CID79173884
Molecular FormulaC7H11Cl2NO2
Molecular Weight212.08 g/mol
Exact Mass211.02
IUPAC Name3-[2,3-dichloroprop-2-enyl(methyl)amino]propanoic acid
SMILESCN(CCC(=O)O)CC(Cl)=CCl
InChIInChI=1S/C7H11Cl2NO2/c1-10(3-2-7(11)12)5-6(9)4-8/h4H,2-3,5H2,1H3,(H,11,12)
InChIKeyOKWJJHKBUVXFMO-UHFFFAOYSA-N
XLogP1.71
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.08
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[carboxymethyl(methyl)amino]propanoic acid
CID 54557646
3-[cyclopropyl(2,3-dichloroprop-2-enyl)amino]propanoic acid
CID 79172969
3-[2-carboxyethyl(methyl)amino]propanoic acid;methane
CID 90204033
3-[[2-(3,4-dichloroanilino)-2-oxoethyl]-methylamino]propanoic acid
CID 60704303
3-[[2-[di(propan-2-yl)amino]-2-oxoethyl]-methylamino]propanoic acid
CID 60988088
3-[methyl-[2-[methyl(propan-2-yl)amino]-2-oxoethyl]amino]propanoic acid
CID 60986775
3-[methyl((113C)methyl)amino]propanoic acid;hydrochloride
CID 172746252
2-[(2-amino-2-oxoethyl)-(2,3-dichloroprop-2-enyl)amino]acetic acid
CID 107440589
3-[[2-(4-iodoanilino)-2-oxoethyl]-methylamino]propanoic acid;hydrochloride
CID 119911438
3-[[2-(cyclohexylamino)-2-oxoethyl]-methylamino]propanoic acid
CID 60986544
3-[amino(methyl)amino]propanoic acid;ethane
CID 144503936
3-[2-carboxyethyl(dimethylamino)amino]propanoic acid
CID 4178172

Frequently Asked Questions

What is the IUPAC name of 3-[2,3-dichloroprop-2-enyl(methyl)amino]propanoic acid?
The IUPAC name of 3-[2,3-dichloroprop-2-enyl(methyl)amino]propanoic acid (CID 79173884) is 3-[2,3-dichloroprop-2-enyl(methyl)amino]propanoic acid.
What is the SMILES notation for 3-[2,3-dichloroprop-2-enyl(methyl)amino]propanoic acid?
The canonical SMILES for 3-[2,3-dichloroprop-2-enyl(methyl)amino]propanoic acid is CN(CCC(=O)O)CC(Cl)=CCl.
What is the InChIKey of 3-[2,3-dichloroprop-2-enyl(methyl)amino]propanoic acid?
The InChIKey is OKWJJHKBUVXFMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11Cl2NO2/c1-10(3-2-7(11)12)5-6(9)4-8/h4H,2-3,5H2,1H3,(H,11,12).
What are the key properties of 3-[2,3-dichloroprop-2-enyl(methyl)amino]propanoic acid?
3-[2,3-dichloroprop-2-enyl(methyl)amino]propanoic acid has a molecular weight of 212.08 g/mol, XLogP of 1.71, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,3-dichloroprop-2-enyl(methyl)amino]propanoic acid is sourced from PubChem (CID 79173884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).