3-[2-(4-chlorophenoxy)propylcarbamoylamino]propanoic acid

C13H17ClN2O4 — CID 122004324

IUPAC3-[2-(4-chlorophenoxy)propylcarbamoylamino]propanoic acid
SMILESCC(CNC(=O)NCCC(=O)O)Oc1ccc(Cl)cc1
InChIInChI=1S/C13H17ClN2O4/c1-9(20-11-4-2-10(14)3-5-11)8-16-13(19)15-7-6-12(17)18/h2-5,9H,6-8H2,1H3,(H,17,18)(H2,15,16,19)
InChIKeyYTCHIAZXOSBCBU-UHFFFAOYSA-N
MW300.74 g/mol
LogP1.88
Rot. Bonds7

About 3-[2-(4-chlorophenoxy)propylcarbamoylamino]propanoic acid

3-[2-(4-chlorophenoxy)propylcarbamoylamino]propanoic acid (PubChem CID 122004324) has the molecular formula C13H17ClN2O4 and a molecular weight of 300.74 g/mol. Its IUPAC name is 3-[2-(4-chlorophenoxy)propylcarbamoylamino]propanoic acid.

Molecular Properties

Compound Name3-[2-(4-chlorophenoxy)propylcarbamoylamino]propanoic acid
PubChem CID122004324
Molecular FormulaC13H17ClN2O4
Molecular Weight300.74 g/mol
Exact Mass300.09
IUPAC Name3-[2-(4-chlorophenoxy)propylcarbamoylamino]propanoic acid
SMILESCC(CNC(=O)NCCC(=O)O)Oc1ccc(Cl)cc1
InChIInChI=1S/C13H17ClN2O4/c1-9(20-11-4-2-10(14)3-5-11)8-16-13(19)15-7-6-12(17)18/h2-5,9H,6-8H2,1H3,(H,17,18)(H2,15,16,19)
InChIKeyYTCHIAZXOSBCBU-UHFFFAOYSA-N
XLogP1.88
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.74
LogP ≤ 51.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 3-[2-(4-chlorophenoxy)propylcarbamoylamino]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[2-(3-chlorophenoxy)propylcarbamoylamino]butanoic acid
CID 122004038
1-[2-(4-chlorophenoxy)propyl]-3-(4-hydroxy-2-methylpentyl)urea
CID 111509009
3-[2-(2-methoxyphenoxy)propylcarbamoylamino]propanoic acid
CID 122004183
4-[1-(4-chlorophenoxy)ethylcarbamoylamino]butanoic acid
CID 108879787
4-chloro-N-[2-(4-chlorophenoxy)propyl]benzamide
CID 51065326
2-amino-N-[2-(4-chlorophenoxy)propyl]acetamide;hydrochloride
CID 119335581
3-[2-[[2-(4-chlorophenoxy)-3-methylbutanoyl]amino]ethyldisulfanyl]propanoic acid
CID 166422639
3-[[N-[2-(4-chlorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]-N-propylpropanamide;hydroiodide
CID 111680735
(2S)-2-amino-N-[2-(4-chlorophenoxy)propyl]-3-methylbutanamide
CID 15239278
6-[2-(4-chlorophenoxy)propanoylamino]hexanoic acid
CID 43238400
N-[2-(4-chlorophenoxy)propyl]-3-hydroxy-4-methylpentanamide
CID 75431267
4-[[2-(4-chlorophenyl)-3-methylbutyl]carbamoylamino]butanoic acid
CID 122014118

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-chlorophenoxy)propylcarbamoylamino]propanoic acid?
The IUPAC name of 3-[2-(4-chlorophenoxy)propylcarbamoylamino]propanoic acid (CID 122004324) is 3-[2-(4-chlorophenoxy)propylcarbamoylamino]propanoic acid.
What is the SMILES notation for 3-[2-(4-chlorophenoxy)propylcarbamoylamino]propanoic acid?
The canonical SMILES for 3-[2-(4-chlorophenoxy)propylcarbamoylamino]propanoic acid is CC(CNC(=O)NCCC(=O)O)Oc1ccc(Cl)cc1.
What is the InChIKey of 3-[2-(4-chlorophenoxy)propylcarbamoylamino]propanoic acid?
The InChIKey is YTCHIAZXOSBCBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2O4/c1-9(20-11-4-2-10(14)3-5-11)8-16-13(19)15-7-6-12(17)18/h2-5,9H,6-8H2,1H3,(H,17,18)(H2,15,16,19).
What are the key properties of 3-[2-(4-chlorophenoxy)propylcarbamoylamino]propanoic acid?
3-[2-(4-chlorophenoxy)propylcarbamoylamino]propanoic acid has a molecular weight of 300.74 g/mol, XLogP of 1.88, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-chlorophenoxy)propylcarbamoylamino]propanoic acid is sourced from PubChem (CID 122004324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).