3-[2-(2,4-dichlorophenyl)ethylcarbamoylamino]-2-methoxypropanoic acid

C13H16Cl2N2O4 — CID 106109635

IUPAC3-[2-(2,4-dichlorophenyl)ethylcarbamoylamino]-2-methoxypropanoic acid
SMILESCOC(CNC(=O)NCCc1ccc(Cl)cc1Cl)C(=O)O
InChIInChI=1S/C13H16Cl2N2O4/c1-21-11(12(18)19)7-17-13(20)16-5-4-8-2-3-9(14)6-10(8)15/h2-3,6,11H,4-5,7H2,1H3,(H,18,19)(H2,16,17,20)
InChIKeyATLIUYJLUDIPJT-UHFFFAOYSA-N
MW335.19 g/mol
LogP1.93
Rot. Bonds7

About 3-[2-(2,4-dichlorophenyl)ethylcarbamoylamino]-2-methoxypropanoic acid

3-[2-(2,4-dichlorophenyl)ethylcarbamoylamino]-2-methoxypropanoic acid (PubChem CID 106109635) has the molecular formula C13H16Cl2N2O4 and a molecular weight of 335.19 g/mol. Its IUPAC name is 3-[2-(2,4-dichlorophenyl)ethylcarbamoylamino]-2-methoxypropanoic acid.

Molecular Properties

Compound Name3-[2-(2,4-dichlorophenyl)ethylcarbamoylamino]-2-methoxypropanoic acid
PubChem CID106109635
Molecular FormulaC13H16Cl2N2O4
Molecular Weight335.19 g/mol
Exact Mass334.05
IUPAC Name3-[2-(2,4-dichlorophenyl)ethylcarbamoylamino]-2-methoxypropanoic acid
SMILESCOC(CNC(=O)NCCc1ccc(Cl)cc1Cl)C(=O)O
InChIInChI=1S/C13H16Cl2N2O4/c1-21-11(12(18)19)7-17-13(20)16-5-4-8-2-3-9(14)6-10(8)15/h2-3,6,11H,4-5,7H2,1H3,(H,18,19)(H2,16,17,20)
InChIKeyATLIUYJLUDIPJT-UHFFFAOYSA-N
XLogP1.93
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.19
LogP ≤ 51.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-[2-(2-fluorophenyl)ethylcarbamoylamino]-2-methoxypropanoic acid
CID 106109609
(2S)-3-(2,4-dichlorophenyl)-2-methoxypropanoic acid
CID 99924303
1-[2-(2,4-dichlorophenyl)ethyl]-3-propylurea
CID 47103763
2-[2-(2,4-dichlorophenyl)ethylcarbamoylamino]propanoic acid
CID 61183611
2-amino-N-[2-(2,4-dichlorophenyl)ethyl]propanamide;hydrochloride
CID 119263877
(2R)-2-amino-N-[2-(2,4-dichlorophenyl)ethyl]propanamide;hydrochloride
CID 119263879
1-[2-(2,4-dichlorophenyl)ethyl]-3-(2-phenylethyl)urea
CID 108989118
2-methoxy-3-(2-pyridin-4-ylethylcarbamoylamino)propanoic acid
CID 106109788
3-[2-(2,4-dichlorophenyl)ethylcarbamoylamino]-2-hydroxy-2-methylpropanoic acid
CID 66172630
1-[2-(2,4-dichlorophenyl)ethyl]-3-(4-methoxyphenyl)urea
CID 108991031
3-[[2-(2,5-dichlorophenyl)sulfanylacetyl]amino]-2-methoxypropanoic acid
CID 106107365
1-[2-(2,4-dichlorophenyl)ethyl]-3-[(3,4-dimethoxyphenyl)methyl]urea
CID 108989707

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2,4-dichlorophenyl)ethylcarbamoylamino]-2-methoxypropanoic acid?
The IUPAC name of 3-[2-(2,4-dichlorophenyl)ethylcarbamoylamino]-2-methoxypropanoic acid (CID 106109635) is 3-[2-(2,4-dichlorophenyl)ethylcarbamoylamino]-2-methoxypropanoic acid.
What is the SMILES notation for 3-[2-(2,4-dichlorophenyl)ethylcarbamoylamino]-2-methoxypropanoic acid?
The canonical SMILES for 3-[2-(2,4-dichlorophenyl)ethylcarbamoylamino]-2-methoxypropanoic acid is COC(CNC(=O)NCCc1ccc(Cl)cc1Cl)C(=O)O.
What is the InChIKey of 3-[2-(2,4-dichlorophenyl)ethylcarbamoylamino]-2-methoxypropanoic acid?
The InChIKey is ATLIUYJLUDIPJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16Cl2N2O4/c1-21-11(12(18)19)7-17-13(20)16-5-4-8-2-3-9(14)6-10(8)15/h2-3,6,11H,4-5,7H2,1H3,(H,18,19)(H2,16,17,20).
What are the key properties of 3-[2-(2,4-dichlorophenyl)ethylcarbamoylamino]-2-methoxypropanoic acid?
3-[2-(2,4-dichlorophenyl)ethylcarbamoylamino]-2-methoxypropanoic acid has a molecular weight of 335.19 g/mol, XLogP of 1.93, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2,4-dichlorophenyl)ethylcarbamoylamino]-2-methoxypropanoic acid is sourced from PubChem (CID 106109635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).