4-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]butanoic acid

C13H16ClNO4 — CID 43239214

IUPAC4-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]butanoic acid
SMILESCc1cc(OCC(=O)NCCCC(=O)O)ccc1Cl
InChIInChI=1S/C13H16ClNO4/c1-9-7-10(4-5-11(9)14)19-8-12(16)15-6-2-3-13(17)18/h4-5,7H,2-3,6,8H2,1H3,(H,15,16)(H,17,18)
InChIKeyJTVXOSNGWXLJDG-UHFFFAOYSA-N
MW285.73 g/mol
LogP2.01
Rot. Bonds7

About 4-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]butanoic acid

4-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]butanoic acid (PubChem CID 43239214) has the molecular formula C13H16ClNO4 and a molecular weight of 285.73 g/mol. Its IUPAC name is 4-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]butanoic acid.

Molecular Properties

Compound Name4-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]butanoic acid
PubChem CID43239214
Molecular FormulaC13H16ClNO4
Molecular Weight285.73 g/mol
Exact Mass285.08
IUPAC Name4-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]butanoic acid
SMILESCc1cc(OCC(=O)NCCCC(=O)O)ccc1Cl
InChIInChI=1S/C13H16ClNO4/c1-9-7-10(4-5-11(9)14)19-8-12(16)15-6-2-3-13(17)18/h4-5,7H,2-3,6,8H2,1H3,(H,15,16)(H,17,18)
InChIKeyJTVXOSNGWXLJDG-UHFFFAOYSA-N
XLogP2.01
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.73
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(4-chloro-3-methylphenoxy)-N-[8-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]octyl]acetamide
CID 17233325
5-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]-4-methylpentanoic acid
CID 82009951
2-(4-chloro-3-methylphenoxy)-N'-[2-(4-chloro-3-methylphenoxy)acetyl]acetohydrazide
CID 3554706
N-[2-(4-chloro-3-methylphenoxy)ethyl]-2-(4-chlorophenoxy)acetamide
CID 113102711
2-(3,4-dimethylphenoxy)-N-[8-[[2-(3,4-dimethylphenoxy)acetyl]amino]octyl]acetamide
CID 17233359
N-(3-aminobutyl)-2-(4-chloro-3-methylphenoxy)acetamide;hydrochloride
CID 119497344
2-(4-chloro-3-methylphenoxy)-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]acetamide
CID 55713003
2-(4-chloro-3-methylphenoxy)-N-[2-(2-fluorophenyl)ethyl]acetamide
CID 9289604
4-[[2-(2,5-dichlorophenoxy)acetyl]amino]butanoic acid
CID 43241696
2-(4-chloro-3-methylphenoxy)-N-[3-(4-hydroxypiperidin-1-yl)propyl]acetamide
CID 111434042
5-[2-(4-chloro-3-methylphenoxy)propanoylamino]pentanoic acid
CID 119235299
ethyl 4-[[2-(3,4-dimethylphenoxy)acetyl]amino]butanoate
CID 60624626

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]butanoic acid?
The IUPAC name of 4-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]butanoic acid (CID 43239214) is 4-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]butanoic acid.
What is the SMILES notation for 4-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]butanoic acid?
The canonical SMILES for 4-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]butanoic acid is Cc1cc(OCC(=O)NCCCC(=O)O)ccc1Cl.
What is the InChIKey of 4-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]butanoic acid?
The InChIKey is JTVXOSNGWXLJDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO4/c1-9-7-10(4-5-11(9)14)19-8-12(16)15-6-2-3-13(17)18/h4-5,7H,2-3,6,8H2,1H3,(H,15,16)(H,17,18).
What are the key properties of 4-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]butanoic acid?
4-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]butanoic acid has a molecular weight of 285.73 g/mol, XLogP of 2.01, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]butanoic acid is sourced from PubChem (CID 43239214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).