3-[[2-[2-(4-ethylanilino)-2-oxoethyl]sulfanylacetyl]amino]propanoic acid

C15H20N2O4S — CID 82033038

IUPAC3-[[2-[2-(4-ethylanilino)-2-oxoethyl]sulfanylacetyl]amino]propanoic acid
SMILESCCc1ccc(NC(=O)CSCC(=O)NCCC(=O)O)cc1
InChIInChI=1S/C15H20N2O4S/c1-2-11-3-5-12(6-4-11)17-14(19)10-22-9-13(18)16-8-7-15(20)21/h3-6H,2,7-10H2,1H3,(H,16,18)(H,17,19)(H,20,21)
InChIKeySFCQKMYGBSIBDZ-UHFFFAOYSA-N
MW324.40 g/mol
LogP1.51
Rot. Bonds9

About 3-[[2-[2-(4-ethylanilino)-2-oxoethyl]sulfanylacetyl]amino]propanoic acid

3-[[2-[2-(4-ethylanilino)-2-oxoethyl]sulfanylacetyl]amino]propanoic acid (PubChem CID 82033038) has the molecular formula C15H20N2O4S and a molecular weight of 324.40 g/mol. Its IUPAC name is 3-[[2-[2-(4-ethylanilino)-2-oxoethyl]sulfanylacetyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[2-[2-(4-ethylanilino)-2-oxoethyl]sulfanylacetyl]amino]propanoic acid
PubChem CID82033038
Molecular FormulaC15H20N2O4S
Molecular Weight324.40 g/mol
Exact Mass324.11
IUPAC Name3-[[2-[2-(4-ethylanilino)-2-oxoethyl]sulfanylacetyl]amino]propanoic acid
SMILESCCc1ccc(NC(=O)CSCC(=O)NCCC(=O)O)cc1
InChIInChI=1S/C15H20N2O4S/c1-2-11-3-5-12(6-4-11)17-14(19)10-22-9-13(18)16-8-7-15(20)21/h3-6H,2,7-10H2,1H3,(H,16,18)(H,17,19)(H,20,21)
InChIKeySFCQKMYGBSIBDZ-UHFFFAOYSA-N
XLogP1.51
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.40
LogP ≤ 51.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[2-(2-anilino-2-oxoethyl)sulfanylacetyl]amino]propanoic acid
CID 82032731
3-[(4-ethylphenyl)carbamoylamino]propanoic acid
CID 28510852
3-[(4-ethylphenyl)carbamothioylamino]propanoic acid
CID 3008620
3-[(2-ethylsulfanylacetyl)amino]propanoic acid
CID 117126618
2-[2-(3,4-dimethoxyanilino)-2-oxoethyl]sulfanyl-N-(4-ethylphenyl)acetamide
CID 7731832
2-(2-anilino-2-oxoethyl)sulfanyl-N-(2-phenylethyl)acetamide
CID 7574875
3-[[2-[(4-fluorophenyl)methylsulfanyl]acetyl]amino]propanoic acid
CID 43092403
N-(4-ethylphenyl)-2-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanylacetamide
CID 1412173
6-[(4-ethylphenyl)carbamoylamino]hexanoic acid
CID 61189525
3-[4-(4-acetamidophenyl)butanoylamino]propanoic acid
CID 82224433
2-[2-[4-(ethylcarbamoyl)anilino]-2-oxoethyl]sulfanylacetic acid
CID 104569378
2-[[2-[2-(4-chloroanilino)-2-oxoethyl]sulfanylacetyl]amino]-N-propylacetamide
CID 9163333

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[2-(4-ethylanilino)-2-oxoethyl]sulfanylacetyl]amino]propanoic acid?
The IUPAC name of 3-[[2-[2-(4-ethylanilino)-2-oxoethyl]sulfanylacetyl]amino]propanoic acid (CID 82033038) is 3-[[2-[2-(4-ethylanilino)-2-oxoethyl]sulfanylacetyl]amino]propanoic acid.
What is the SMILES notation for 3-[[2-[2-(4-ethylanilino)-2-oxoethyl]sulfanylacetyl]amino]propanoic acid?
The canonical SMILES for 3-[[2-[2-(4-ethylanilino)-2-oxoethyl]sulfanylacetyl]amino]propanoic acid is CCc1ccc(NC(=O)CSCC(=O)NCCC(=O)O)cc1.
What is the InChIKey of 3-[[2-[2-(4-ethylanilino)-2-oxoethyl]sulfanylacetyl]amino]propanoic acid?
The InChIKey is SFCQKMYGBSIBDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O4S/c1-2-11-3-5-12(6-4-11)17-14(19)10-22-9-13(18)16-8-7-15(20)21/h3-6H,2,7-10H2,1H3,(H,16,18)(H,17,19)(H,20,21).
What are the key properties of 3-[[2-[2-(4-ethylanilino)-2-oxoethyl]sulfanylacetyl]amino]propanoic acid?
3-[[2-[2-(4-ethylanilino)-2-oxoethyl]sulfanylacetyl]amino]propanoic acid has a molecular weight of 324.40 g/mol, XLogP of 1.51, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[2-(4-ethylanilino)-2-oxoethyl]sulfanylacetyl]amino]propanoic acid is sourced from PubChem (CID 82033038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).