3-[N-(3-ethylsulfanylpropyl)anilino]propanoic acid

C14H21NO2S — CID 113473905

IUPAC3-[N-(3-ethylsulfanylpropyl)anilino]propanoic acid
SMILESCCSCCCN(CCC(=O)O)c1ccccc1
InChIInChI=1S/C14H21NO2S/c1-2-18-12-6-10-15(11-9-14(16)17)13-7-4-3-5-8-13/h3-5,7-8H,2,6,9-12H2,1H3,(H,16,17)
InChIKeyWCYTXINAVXAXIF-UHFFFAOYSA-N
MW267.39 g/mol
LogP3.11
Rot. Bonds9

About 3-[N-(3-ethylsulfanylpropyl)anilino]propanoic acid

3-[N-(3-ethylsulfanylpropyl)anilino]propanoic acid (PubChem CID 113473905) has the molecular formula C14H21NO2S and a molecular weight of 267.39 g/mol. Its IUPAC name is 3-[N-(3-ethylsulfanylpropyl)anilino]propanoic acid.

Molecular Properties

Compound Name3-[N-(3-ethylsulfanylpropyl)anilino]propanoic acid
PubChem CID113473905
Molecular FormulaC14H21NO2S
Molecular Weight267.39 g/mol
Exact Mass267.13
IUPAC Name3-[N-(3-ethylsulfanylpropyl)anilino]propanoic acid
SMILESCCSCCCN(CCC(=O)O)c1ccccc1
InChIInChI=1S/C14H21NO2S/c1-2-18-12-6-10-15(11-9-14(16)17)13-7-4-3-5-8-13/h3-5,7-8H,2,6,9-12H2,1H3,(H,16,17)
InChIKeyWCYTXINAVXAXIF-UHFFFAOYSA-N
XLogP3.11
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.39
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[N-[3-(dimethylamino)propyl]anilino]propanoic acid
CID 82319994
3-[N-(3-aminopropyl)anilino]propanoic acid
CID 63654243
3-[N-(3-ethylsulfanylpropyl)anilino]propanenitrile
CID 113473568
4-(N-ethylanilino)butanoic acid
CID 11390560
N,N-bis[2-(2-ethylsulfanylethylsulfanyl)ethyl]aniline
CID 15768982
3-[N-(2-butoxyethyl)anilino]propanoic acid
CID 61483721
3-(N-butylanilino)propanamide
CID 63172183
4-[N-(2-aminoethyl)anilino]butanoic acid
CID 63654603
3-[N-[2-[(2-methylpropan-2-yl)oxy]ethyl]anilino]propanoic acid
CID 112590567
3-[4-(diethylamino)-N-propylanilino]propanoic acid
CID 82317732
2-(carboxymethoxy)acetic acid;N,N-dibutylaniline
CID 160531229
4-[4-butyl-N-(2-carboxyethyl)anilino]butanoic acid
CID 95532684

Frequently Asked Questions

What is the IUPAC name of 3-[N-(3-ethylsulfanylpropyl)anilino]propanoic acid?
The IUPAC name of 3-[N-(3-ethylsulfanylpropyl)anilino]propanoic acid (CID 113473905) is 3-[N-(3-ethylsulfanylpropyl)anilino]propanoic acid.
What is the SMILES notation for 3-[N-(3-ethylsulfanylpropyl)anilino]propanoic acid?
The canonical SMILES for 3-[N-(3-ethylsulfanylpropyl)anilino]propanoic acid is CCSCCCN(CCC(=O)O)c1ccccc1.
What is the InChIKey of 3-[N-(3-ethylsulfanylpropyl)anilino]propanoic acid?
The InChIKey is WCYTXINAVXAXIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO2S/c1-2-18-12-6-10-15(11-9-14(16)17)13-7-4-3-5-8-13/h3-5,7-8H,2,6,9-12H2,1H3,(H,16,17).
What are the key properties of 3-[N-(3-ethylsulfanylpropyl)anilino]propanoic acid?
3-[N-(3-ethylsulfanylpropyl)anilino]propanoic acid has a molecular weight of 267.39 g/mol, XLogP of 3.11, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[N-(3-ethylsulfanylpropyl)anilino]propanoic acid is sourced from PubChem (CID 113473905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).