3-(N-(2-butylsulfanylacetyl)-2-methylanilino)propanoic acid

C16H23NO3S — CID 60832820

IUPAC3-(N-(2-butylsulfanylacetyl)-2-methylanilino)propanoic acid
SMILESCCCCSCC(=O)N(CCC(=O)O)c1ccccc1C
InChIInChI=1S/C16H23NO3S/c1-3-4-11-21-12-15(18)17(10-9-16(19)20)14-8-6-5-7-13(14)2/h5-8H,3-4,9-12H2,1-2H3,(H,19,20)
InChIKeyUTUCEYKJIIJVLV-UHFFFAOYSA-N
MW309.43 g/mol
LogP3.34
Rot. Bonds9

About 3-(N-(2-butylsulfanylacetyl)-2-methylanilino)propanoic acid

3-(N-(2-butylsulfanylacetyl)-2-methylanilino)propanoic acid (PubChem CID 60832820) has the molecular formula C16H23NO3S and a molecular weight of 309.43 g/mol. Its IUPAC name is 3-(N-(2-butylsulfanylacetyl)-2-methylanilino)propanoic acid.

Molecular Properties

Compound Name3-(N-(2-butylsulfanylacetyl)-2-methylanilino)propanoic acid
PubChem CID60832820
Molecular FormulaC16H23NO3S
Molecular Weight309.43 g/mol
Exact Mass309.14
IUPAC Name3-(N-(2-butylsulfanylacetyl)-2-methylanilino)propanoic acid
SMILESCCCCSCC(=O)N(CCC(=O)O)c1ccccc1C
InChIInChI=1S/C16H23NO3S/c1-3-4-11-21-12-15(18)17(10-9-16(19)20)14-8-6-5-7-13(14)2/h5-8H,3-4,9-12H2,1-2H3,(H,19,20)
InChIKeyUTUCEYKJIIJVLV-UHFFFAOYSA-N
XLogP3.34
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.43
LogP ≤ 53.34
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

N-(3-Acetylthio-2-methylpropanoyl)-N-phenylglycine
CID 20285476
1-ethyl-4-{[2-(4-methylpiperidin-1-yl)-2-oxoethyl]thio}quinolin-2(1H)-one
CID 3236585
1-ethyl-4-[(2-oxo-2-piperidin-1-ylethyl)thio]quinolin-2(1H)-one
CID 3240943
N-Benzyl-2-[(1-ethyl-2-oxo-1,2-dihydroquinolin-4-YL)sulfanyl]-N-methylacetamide
CID 6622576
[(2-Acetylsulfanyl-propionyl)-p-tolyl-amino]-acetic acid
CID 13599149
[(2-Mercapto-propionyl)-p-tolyl-amino]-acetic acid
CID 13599151
[(3-Acetylsulfanyl-2-methyl-propionyl)-p-tolyl-amino]-acetic acid
CID 13599178
[(3-Mercapto-2-methyl-propionyl)-p-tolyl-amino]-acetic acid
CID 13599179
[(3-Acetylsulfanyl-2-methyl-propionyl)-m-tolyl-amino]-acetic acid
CID 44372803
[(3-Mercapto-2-methyl-propionyl)-m-tolyl-amino]-acetic acid
CID 44372804
[(3-Acetylsulfanyl-2-methyl-propionyl)-(4-isopropyl-phenyl)-amino]-acetic acid
CID 44372937
[(3-Acetylsulfanyl-2-methyl-propionyl)-(4-butyl-phenyl)-amino]-acetic acid
CID 44372938

Frequently Asked Questions

What is the IUPAC name of 3-(N-(2-butylsulfanylacetyl)-2-methylanilino)propanoic acid?
The IUPAC name of 3-(N-(2-butylsulfanylacetyl)-2-methylanilino)propanoic acid (CID 60832820) is 3-(N-(2-butylsulfanylacetyl)-2-methylanilino)propanoic acid.
What is the SMILES notation for 3-(N-(2-butylsulfanylacetyl)-2-methylanilino)propanoic acid?
The canonical SMILES for 3-(N-(2-butylsulfanylacetyl)-2-methylanilino)propanoic acid is CCCCSCC(=O)N(CCC(=O)O)c1ccccc1C.
What is the InChIKey of 3-(N-(2-butylsulfanylacetyl)-2-methylanilino)propanoic acid?
The InChIKey is UTUCEYKJIIJVLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO3S/c1-3-4-11-21-12-15(18)17(10-9-16(19)20)14-8-6-5-7-13(14)2/h5-8H,3-4,9-12H2,1-2H3,(H,19,20).
What are the key properties of 3-(N-(2-butylsulfanylacetyl)-2-methylanilino)propanoic acid?
3-(N-(2-butylsulfanylacetyl)-2-methylanilino)propanoic acid has a molecular weight of 309.43 g/mol, XLogP of 3.34, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(N-(2-butylsulfanylacetyl)-2-methylanilino)propanoic acid is sourced from PubChem (CID 60832820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).