methyl 3-[2-(4-ethylsulfanylphenyl)ethylamino]propanoate

C14H21NO2S — CID 115232521

IUPACmethyl 3-[2-(4-ethylsulfanylphenyl)ethylamino]propanoate
SMILESCCSc1ccc(CCNCCC(=O)OC)cc1
InChIInChI=1S/C14H21NO2S/c1-3-18-13-6-4-12(5-7-13)8-10-15-11-9-14(16)17-2/h4-7,15H,3,8-11H2,1-2H3
InChIKeyOCONJYMCMFIVPT-UHFFFAOYSA-N
MW267.39 g/mol
LogP2.49
Rot. Bonds8

About methyl 3-[2-(4-ethylsulfanylphenyl)ethylamino]propanoate

methyl 3-[2-(4-ethylsulfanylphenyl)ethylamino]propanoate (PubChem CID 115232521) has the molecular formula C14H21NO2S and a molecular weight of 267.39 g/mol. Its IUPAC name is methyl 3-[2-(4-ethylsulfanylphenyl)ethylamino]propanoate.

Molecular Properties

Compound Namemethyl 3-[2-(4-ethylsulfanylphenyl)ethylamino]propanoate
PubChem CID115232521
Molecular FormulaC14H21NO2S
Molecular Weight267.39 g/mol
Exact Mass267.13
IUPAC Namemethyl 3-[2-(4-ethylsulfanylphenyl)ethylamino]propanoate
SMILESCCSc1ccc(CCNCCC(=O)OC)cc1
InChIInChI=1S/C14H21NO2S/c1-3-18-13-6-4-12(5-7-13)8-10-15-11-9-14(16)17-2/h4-7,15H,3,8-11H2,1-2H3
InChIKeyOCONJYMCMFIVPT-UHFFFAOYSA-N
XLogP2.49
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.39
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[2-(4-ethylsulfanylphenyl)ethylamino]propanoic acid
CID 115005515
2-[2-(4-ethylsulfanylphenyl)ethylamino]acetonitrile
CID 115131259
N-[2-(4-ethylsulfanylphenyl)ethyl]acetamide
CID 110790662
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
methyl 3-[2-(2,3-dihydro-1H-inden-5-yl)ethylamino]propanoate
CID 115232486
3-[2-(4-ethylsulfanylphenyl)ethylamino]-2,2-dimethylpropan-1-ol
CID 115135480
4-[2-(4-ethylsulfanylphenyl)ethylamino]butanenitrile
CID 115231954
3-[[2-(4-ethylsulfanylphenyl)ethylamino]methyl]cyclobutan-1-amine
CID 115214298
N-[2-(4-ethylsulfanylphenyl)ethyl]cyclopropanecarboxamide
CID 110790666
methyl 3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]propanoate
CID 43242662

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-(4-ethylsulfanylphenyl)ethylamino]propanoate?
The IUPAC name of methyl 3-[2-(4-ethylsulfanylphenyl)ethylamino]propanoate (CID 115232521) is methyl 3-[2-(4-ethylsulfanylphenyl)ethylamino]propanoate.
What is the SMILES notation for methyl 3-[2-(4-ethylsulfanylphenyl)ethylamino]propanoate?
The canonical SMILES for methyl 3-[2-(4-ethylsulfanylphenyl)ethylamino]propanoate is CCSc1ccc(CCNCCC(=O)OC)cc1.
What is the InChIKey of methyl 3-[2-(4-ethylsulfanylphenyl)ethylamino]propanoate?
The InChIKey is OCONJYMCMFIVPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO2S/c1-3-18-13-6-4-12(5-7-13)8-10-15-11-9-14(16)17-2/h4-7,15H,3,8-11H2,1-2H3.
What are the key properties of methyl 3-[2-(4-ethylsulfanylphenyl)ethylamino]propanoate?
methyl 3-[2-(4-ethylsulfanylphenyl)ethylamino]propanoate has a molecular weight of 267.39 g/mol, XLogP of 2.49, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-(4-ethylsulfanylphenyl)ethylamino]propanoate is sourced from PubChem (CID 115232521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).