3-[2-(4-ethylsulfanylphenyl)ethylamino]propanoic acid

C13H19NO2S — CID 115005515

IUPAC3-[2-(4-ethylsulfanylphenyl)ethylamino]propanoic acid
SMILESCCSc1ccc(CCNCCC(=O)O)cc1
InChIInChI=1S/C13H19NO2S/c1-2-17-12-5-3-11(4-6-12)7-9-14-10-8-13(15)16/h3-6,14H,2,7-10H2,1H3,(H,15,16)
InChIKeyCHFBPDKXJWNAMI-UHFFFAOYSA-N
MW253.37 g/mol
LogP2.41
Rot. Bonds8

About 3-[2-(4-ethylsulfanylphenyl)ethylamino]propanoic acid

3-[2-(4-ethylsulfanylphenyl)ethylamino]propanoic acid (PubChem CID 115005515) has the molecular formula C13H19NO2S and a molecular weight of 253.37 g/mol. Its IUPAC name is 3-[2-(4-ethylsulfanylphenyl)ethylamino]propanoic acid.

Molecular Properties

Compound Name3-[2-(4-ethylsulfanylphenyl)ethylamino]propanoic acid
PubChem CID115005515
Molecular FormulaC13H19NO2S
Molecular Weight253.37 g/mol
Exact Mass253.11
IUPAC Name3-[2-(4-ethylsulfanylphenyl)ethylamino]propanoic acid
SMILESCCSc1ccc(CCNCCC(=O)O)cc1
InChIInChI=1S/C13H19NO2S/c1-2-17-12-5-3-11(4-6-12)7-9-14-10-8-13(15)16/h3-6,14H,2,7-10H2,1H3,(H,15,16)
InChIKeyCHFBPDKXJWNAMI-UHFFFAOYSA-N
XLogP2.41
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.37
LogP ≤ 52.41
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

methyl 3-[2-(4-ethylsulfanylphenyl)ethylamino]propanoate
CID 115232521
N-[2-(4-ethylsulfanylphenyl)ethyl]acetamide
CID 110790662
N-[2-(4-ethylsulfanylphenyl)ethyl]-2-oxopropanamide
CID 115175935
1-amino-3-[2-(4-ethylsulfanylphenyl)ethyl]urea
CID 115192940
4-(4-ethylsulfanylphenyl)butan-2-one
CID 96657765
2-(ethylamino)-N-[2-(4-ethylsulfanylphenyl)ethyl]acetamide
CID 115158053
2-[2-(4-ethylsulfanylphenyl)ethylamino]acetonitrile
CID 115131259
3-[2-(4-ethylsulfanylphenyl)ethylamino]-2,2-dimethylpropan-1-ol
CID 115135480
4-[2-(4-ethylsulfanylphenyl)ethylamino]butanenitrile
CID 115231954
3-(2-naphthalen-2-ylethylamino)propanoic acid
CID 115218333
3-[[2-(4-ethylsulfanylphenyl)ethylamino]methyl]cyclobutan-1-amine
CID 115214298
N-[2-(4-ethylsulfanylphenyl)ethyl]cyclopropanecarboxamide
CID 110790666

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-ethylsulfanylphenyl)ethylamino]propanoic acid?
The IUPAC name of 3-[2-(4-ethylsulfanylphenyl)ethylamino]propanoic acid (CID 115005515) is 3-[2-(4-ethylsulfanylphenyl)ethylamino]propanoic acid.
What is the SMILES notation for 3-[2-(4-ethylsulfanylphenyl)ethylamino]propanoic acid?
The canonical SMILES for 3-[2-(4-ethylsulfanylphenyl)ethylamino]propanoic acid is CCSc1ccc(CCNCCC(=O)O)cc1.
What is the InChIKey of 3-[2-(4-ethylsulfanylphenyl)ethylamino]propanoic acid?
The InChIKey is CHFBPDKXJWNAMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO2S/c1-2-17-12-5-3-11(4-6-12)7-9-14-10-8-13(15)16/h3-6,14H,2,7-10H2,1H3,(H,15,16).
What are the key properties of 3-[2-(4-ethylsulfanylphenyl)ethylamino]propanoic acid?
3-[2-(4-ethylsulfanylphenyl)ethylamino]propanoic acid has a molecular weight of 253.37 g/mol, XLogP of 2.41, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-ethylsulfanylphenyl)ethylamino]propanoic acid is sourced from PubChem (CID 115005515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).