3-[1-(2,4-dichlorophenyl)ethylcarbamoylamino]propanoic acid

C12H14Cl2N2O3 — CID 61184371

IUPAC3-[1-(2,4-dichlorophenyl)ethylcarbamoylamino]propanoic acid
SMILESCC(NC(=O)NCCC(=O)O)c1ccc(Cl)cc1Cl
InChIInChI=1S/C12H14Cl2N2O3/c1-7(9-3-2-8(13)6-10(9)14)16-12(19)15-5-4-11(17)18/h2-3,6-7H,4-5H2,1H3,(H,17,18)(H2,15,16,19)
InChIKeyKDNCHJRDJQINQO-UHFFFAOYSA-N
MW305.16 g/mol
LogP2.83
Rot. Bonds5

About 3-[1-(2,4-dichlorophenyl)ethylcarbamoylamino]propanoic acid

3-[1-(2,4-dichlorophenyl)ethylcarbamoylamino]propanoic acid (PubChem CID 61184371) has the molecular formula C12H14Cl2N2O3 and a molecular weight of 305.16 g/mol. Its IUPAC name is 3-[1-(2,4-dichlorophenyl)ethylcarbamoylamino]propanoic acid.

Molecular Properties

Compound Name3-[1-(2,4-dichlorophenyl)ethylcarbamoylamino]propanoic acid
PubChem CID61184371
Molecular FormulaC12H14Cl2N2O3
Molecular Weight305.16 g/mol
Exact Mass304.04
IUPAC Name3-[1-(2,4-dichlorophenyl)ethylcarbamoylamino]propanoic acid
SMILESCC(NC(=O)NCCC(=O)O)c1ccc(Cl)cc1Cl
InChIInChI=1S/C12H14Cl2N2O3/c1-7(9-3-2-8(13)6-10(9)14)16-12(19)15-5-4-11(17)18/h2-3,6-7H,4-5H2,1H3,(H,17,18)(H2,15,16,19)
InChIKeyKDNCHJRDJQINQO-UHFFFAOYSA-N
XLogP2.83
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.16
LogP ≤ 52.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

3-[1-(2-chloro-4-fluorophenyl)ethylcarbamoylamino]propanoic acid
CID 122002830
N-[1-(2,4-dichlorophenyl)ethyl]-3-[(2-phenylacetyl)amino]propanamide
CID 51311614
2-[[1-(2,4-dichlorophenyl)ethylcarbamoylamino]methyl]butanoic acid
CID 65219738
3-[[1-(4-chloro-2-fluorophenyl)-2-methylpropyl]carbamoylamino]propanoic acid
CID 122009561
2-chloro-N-[1-(2,4-dichlorophenyl)ethylcarbamoyl]acetamide
CID 43328744
4-[[(1S)-1-(2-chlorophenyl)ethyl]carbamoylamino]butanoic acid
CID 122015571
1-[1-(2,4-dichlorophenyl)ethyl]-3-naphthalen-1-ylurea
CID 17181566
2-[1-(2,4-dichlorophenyl)ethylcarbamoylamino]-3-hydroxybutanoic acid
CID 61184551
N'-[(1R)-1-(2,4-dichlorophenyl)ethyl]-N-[(1S)-1-phenylethyl]butanediamide
CID 97088982
3-[1-(2,4-dichlorophenyl)ethylsulfamoyl]propanoic acid
CID 43095049
N'-[(1S)-1-(2,4-dichlorophenyl)ethyl]-N-[(1R)-1-phenylethyl]butanediamide
CID 97088981
N-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylbutanamide
CID 51968542

Frequently Asked Questions

What is the IUPAC name of 3-[1-(2,4-dichlorophenyl)ethylcarbamoylamino]propanoic acid?
The IUPAC name of 3-[1-(2,4-dichlorophenyl)ethylcarbamoylamino]propanoic acid (CID 61184371) is 3-[1-(2,4-dichlorophenyl)ethylcarbamoylamino]propanoic acid.
What is the SMILES notation for 3-[1-(2,4-dichlorophenyl)ethylcarbamoylamino]propanoic acid?
The canonical SMILES for 3-[1-(2,4-dichlorophenyl)ethylcarbamoylamino]propanoic acid is CC(NC(=O)NCCC(=O)O)c1ccc(Cl)cc1Cl.
What is the InChIKey of 3-[1-(2,4-dichlorophenyl)ethylcarbamoylamino]propanoic acid?
The InChIKey is KDNCHJRDJQINQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14Cl2N2O3/c1-7(9-3-2-8(13)6-10(9)14)16-12(19)15-5-4-11(17)18/h2-3,6-7H,4-5H2,1H3,(H,17,18)(H2,15,16,19).
What are the key properties of 3-[1-(2,4-dichlorophenyl)ethylcarbamoylamino]propanoic acid?
3-[1-(2,4-dichlorophenyl)ethylcarbamoylamino]propanoic acid has a molecular weight of 305.16 g/mol, XLogP of 2.83, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2,4-dichlorophenyl)ethylcarbamoylamino]propanoic acid is sourced from PubChem (CID 61184371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).