sodium 2-[3-carbamoyl-N-(2-ethylsulfanylethyl)anilino]propanoate

C14H19N2NaO3S — CID 21362064

IUPACsodium 2-[3-carbamoyl-N-(2-ethylsulfanylethyl)anilino]propanoate
SMILESCCSCCN(c1cccc(C(N)=O)c1)C(C)C(=O)[O-].[Na+]
InChIInChI=1S/C14H20N2O3S.Na/c1-3-20-8-7-16(10(2)14(18)19)12-6-4-5-11(9-12)13(15)17;/h4-6,9-10H,3,7-8H2,1-2H3,(H2,15,17)(H,18,19);/q;+1/p-1
InChIKeyMYPULFSONXJLNZ-UHFFFAOYSA-M
MW318.37 g/mol
LogP-2.51
Rot. Bonds8

About sodium 2-[3-carbamoyl-N-(2-ethylsulfanylethyl)anilino]propanoate

sodium 2-[3-carbamoyl-N-(2-ethylsulfanylethyl)anilino]propanoate (PubChem CID 21362064) has the molecular formula C14H19N2NaO3S and a molecular weight of 318.37 g/mol. Its IUPAC name is sodium 2-[3-carbamoyl-N-(2-ethylsulfanylethyl)anilino]propanoate.

Molecular Properties

Compound Namesodium 2-[3-carbamoyl-N-(2-ethylsulfanylethyl)anilino]propanoate
PubChem CID21362064
Molecular FormulaC14H19N2NaO3S
Molecular Weight318.37 g/mol
Exact Mass318.10
IUPAC Namesodium 2-[3-carbamoyl-N-(2-ethylsulfanylethyl)anilino]propanoate
SMILESCCSCCN(c1cccc(C(N)=O)c1)C(C)C(=O)[O-].[Na+]
InChIInChI=1S/C14H20N2O3S.Na/c1-3-20-8-7-16(10(2)14(18)19)12-6-4-5-11(9-12)13(15)17;/h4-6,9-10H,3,7-8H2,1-2H3,(H2,15,17)(H,18,19);/q;+1/p-1
InChIKeyMYPULFSONXJLNZ-UHFFFAOYSA-M
XLogP-2.51
TPSA86.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.37
LogP ≤ 5-2.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

sodium (2S)-2-[N-(2-ethylsulfanylethyl)-4-methylanilino]propanoate
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2-[N-[3-(4-aminophenyl)propyl]-3-carbamoylanilino]propanoic acid;2,2,2-trifluoroacetic acid
CID 160977012
3-[methyl(propylsulfonyl)amino]benzamide
CID 91156194
3-[[(2S,3S)-2-amino-3-methylpentanoyl]-methylamino]benzamide
CID 56628599
3-[cyclopentyl(methyl)amino]benzamide
CID 66960912
3-N-(1-aminopropan-2-yl)-3-N-methylbenzene-1,3-dicarboxamide
CID 119584009
3-methylbenzamide;2-methylpropane
CID 160767336
3-(2-methylpropyl)benzamide
CID 23130390
3-[methyl(pentan-2-yl)amino]benzenecarbothioamide
CID 107895714
3-[3-(diethylamino)propyl]benzamide
CID 175291972
3-(4-ethylsulfanylbutan-2-ylamino)benzoic acid
CID 102823435

Frequently Asked Questions

What is the IUPAC name of sodium 2-[3-carbamoyl-N-(2-ethylsulfanylethyl)anilino]propanoate?
The IUPAC name of sodium 2-[3-carbamoyl-N-(2-ethylsulfanylethyl)anilino]propanoate (CID 21362064) is sodium 2-[3-carbamoyl-N-(2-ethylsulfanylethyl)anilino]propanoate.
What is the SMILES notation for sodium 2-[3-carbamoyl-N-(2-ethylsulfanylethyl)anilino]propanoate?
The canonical SMILES for sodium 2-[3-carbamoyl-N-(2-ethylsulfanylethyl)anilino]propanoate is CCSCCN(c1cccc(C(N)=O)c1)C(C)C(=O)[O-].[Na+].
What is the InChIKey of sodium 2-[3-carbamoyl-N-(2-ethylsulfanylethyl)anilino]propanoate?
The InChIKey is MYPULFSONXJLNZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H20N2O3S.Na/c1-3-20-8-7-16(10(2)14(18)19)12-6-4-5-11(9-12)13(15)17;/h4-6,9-10H,3,7-8H2,1-2H3,(H2,15,17)(H,18,19);/q;+1/p-1.
What are the key properties of sodium 2-[3-carbamoyl-N-(2-ethylsulfanylethyl)anilino]propanoate?
sodium 2-[3-carbamoyl-N-(2-ethylsulfanylethyl)anilino]propanoate has a molecular weight of 318.37 g/mol, XLogP of -2.51, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-[3-carbamoyl-N-(2-ethylsulfanylethyl)anilino]propanoate is sourced from PubChem (CID 21362064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).