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

C16H23NO3S — CID 60831636

IUPAC3-(N-(2-tert-butylsulfanylacetyl)-2-methylanilino)propanoic acid
SMILESCc1ccccc1N(CCC(=O)O)C(=O)CSC(C)(C)C
InChIInChI=1S/C16H23NO3S/c1-12-7-5-6-8-13(12)17(10-9-15(19)20)14(18)11-21-16(2,3)4/h5-8H,9-11H2,1-4H3,(H,19,20)
InChIKeyHLVBIVYOSNBEFA-UHFFFAOYSA-N
MW309.43 g/mol
LogP3.33
Rot. Bonds6

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

3-(N-(2-tert-butylsulfanylacetyl)-2-methylanilino)propanoic acid (PubChem CID 60831636) has the molecular formula C16H23NO3S and a molecular weight of 309.43 g/mol. Its IUPAC name is 3-(N-(2-tert-butylsulfanylacetyl)-2-methylanilino)propanoic acid.

Molecular Properties

Compound Name3-(N-(2-tert-butylsulfanylacetyl)-2-methylanilino)propanoic acid
PubChem CID60831636
Molecular FormulaC16H23NO3S
Molecular Weight309.43 g/mol
Exact Mass309.14
IUPAC Name3-(N-(2-tert-butylsulfanylacetyl)-2-methylanilino)propanoic acid
SMILESCc1ccccc1N(CCC(=O)O)C(=O)CSC(C)(C)C
InChIInChI=1S/C16H23NO3S/c1-12-7-5-6-8-13(12)17(10-9-15(19)20)14(18)11-21-16(2,3)4/h5-8H,9-11H2,1-4H3,(H,19,20)
InChIKeyHLVBIVYOSNBEFA-UHFFFAOYSA-N
XLogP3.33
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.43
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(N-(2-butylsulfanylacetyl)-2-methylanilino)propanoic acid
CID 60832820
3-[N-(3-methoxypropanoyl)-2-methylanilino]propanoic acid
CID 62590215
3-(N-heptanoyl-2-methylanilino)propanoic acid
CID 60832644
3-[N-(2,2-dimethylpropylcarbamoyl)-2-methylanilino]propanoic acid
CID 61209422
3-(N-[2-(ethylamino)-2-methylpropanoyl]-2-methylanilino)propanoic acid
CID 62834411
3-[[2-(N-ethyl-2-methylanilino)-2-oxoethyl]-methylamino]propanoic acid
CID 60987713
3-(2-methyl-N-[2-(triazol-1-yl)acetyl]anilino)propanoic acid
CID 115348094
3-[N-(2-ethylbutanoyl)-2-methylanilino]propanoic acid
CID 28764123
3-[2-methyl-N-[2-(methylamino)propanoyl]anilino]propanoic acid
CID 55096511
3-(2-methyl-N-[methyl(2-methylsulfanylethyl)carbamoyl]anilino)propanoic acid
CID 115986444
3-(N-[(2S)-2-aminobutanoyl]-2-methylanilino)propanoic acid
CID 79023548
3-[2-methyl-N-(pentan-3-ylcarbamoyl)anilino]propanoic acid
CID 61188137

Frequently Asked Questions

What is the IUPAC name of 3-(N-(2-tert-butylsulfanylacetyl)-2-methylanilino)propanoic acid?
The IUPAC name of 3-(N-(2-tert-butylsulfanylacetyl)-2-methylanilino)propanoic acid (CID 60831636) is 3-(N-(2-tert-butylsulfanylacetyl)-2-methylanilino)propanoic acid.
What is the SMILES notation for 3-(N-(2-tert-butylsulfanylacetyl)-2-methylanilino)propanoic acid?
The canonical SMILES for 3-(N-(2-tert-butylsulfanylacetyl)-2-methylanilino)propanoic acid is Cc1ccccc1N(CCC(=O)O)C(=O)CSC(C)(C)C.
What is the InChIKey of 3-(N-(2-tert-butylsulfanylacetyl)-2-methylanilino)propanoic acid?
The InChIKey is HLVBIVYOSNBEFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO3S/c1-12-7-5-6-8-13(12)17(10-9-15(19)20)14(18)11-21-16(2,3)4/h5-8H,9-11H2,1-4H3,(H,19,20).
What are the key properties of 3-(N-(2-tert-butylsulfanylacetyl)-2-methylanilino)propanoic acid?
3-(N-(2-tert-butylsulfanylacetyl)-2-methylanilino)propanoic acid has a molecular weight of 309.43 g/mol, XLogP of 3.33, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(N-(2-tert-butylsulfanylacetyl)-2-methylanilino)propanoic acid is sourced from PubChem (CID 60831636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).