4-[N-(3-methylsulfanylpropanoyl)anilino]butanoic acid

C14H19NO3S — CID 60657240

IUPAC4-[N-(3-methylsulfanylpropanoyl)anilino]butanoic acid
SMILESCSCCC(=O)N(CCCC(=O)O)c1ccccc1
InChIInChI=1S/C14H19NO3S/c1-19-11-9-13(16)15(10-5-8-14(17)18)12-6-3-2-4-7-12/h2-4,6-7H,5,8-11H2,1H3,(H,17,18)
InChIKeyNOYXTGUIFMECIO-UHFFFAOYSA-N
MW281.38 g/mol
LogP2.64
Rot. Bonds8

About 4-[N-(3-methylsulfanylpropanoyl)anilino]butanoic acid

4-[N-(3-methylsulfanylpropanoyl)anilino]butanoic acid (PubChem CID 60657240) has the molecular formula C14H19NO3S and a molecular weight of 281.38 g/mol. Its IUPAC name is 4-[N-(3-methylsulfanylpropanoyl)anilino]butanoic acid.

Molecular Properties

Compound Name4-[N-(3-methylsulfanylpropanoyl)anilino]butanoic acid
PubChem CID60657240
Molecular FormulaC14H19NO3S
Molecular Weight281.38 g/mol
Exact Mass281.11
IUPAC Name4-[N-(3-methylsulfanylpropanoyl)anilino]butanoic acid
SMILESCSCCC(=O)N(CCCC(=O)O)c1ccccc1
InChIInChI=1S/C14H19NO3S/c1-19-11-9-13(16)15(10-5-8-14(17)18)12-6-3-2-4-7-12/h2-4,6-7H,5,8-11H2,1H3,(H,17,18)
InChIKeyNOYXTGUIFMECIO-UHFFFAOYSA-N
XLogP2.64
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.38
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[N-(3-aminopropanoyl)anilino]butanoic acid
CID 61161462
4-[N-(3-methylsulfanylpropylcarbamoyl)anilino]butanoic acid
CID 63958568
3-(N-octanoylanilino)propanoic acid
CID 60831115
4-(N-[2-hydroxypropyl(methyl)carbamoyl]anilino)butanoic acid
CID 62335673
4-(N-[(2S)-2-aminobutanoyl]anilino)butanoic acid
CID 79022828
4-[[ethyl(phenyl)carbamoyl]-methylamino]butanoic acid
CID 43329801
4-[N-(2-methylsulfonylpropanoyl)anilino]butanoic acid
CID 104517481
4-[N-(pentan-3-ylcarbamoyl)anilino]butanoic acid
CID 61188489
4-[N-(2-methylpropylcarbamoyl)anilino]butanoic acid
CID 61188835
4-(N-ethylanilino)butanoic acid
CID 11390560
9-(N-benzoylanilino)nonanoic acid
CID 10066664
4-[N-(2-aminopentanoyl)anilino]butanoic acid
CID 61162052

Frequently Asked Questions

What is the IUPAC name of 4-[N-(3-methylsulfanylpropanoyl)anilino]butanoic acid?
The IUPAC name of 4-[N-(3-methylsulfanylpropanoyl)anilino]butanoic acid (CID 60657240) is 4-[N-(3-methylsulfanylpropanoyl)anilino]butanoic acid.
What is the SMILES notation for 4-[N-(3-methylsulfanylpropanoyl)anilino]butanoic acid?
The canonical SMILES for 4-[N-(3-methylsulfanylpropanoyl)anilino]butanoic acid is CSCCC(=O)N(CCCC(=O)O)c1ccccc1.
What is the InChIKey of 4-[N-(3-methylsulfanylpropanoyl)anilino]butanoic acid?
The InChIKey is NOYXTGUIFMECIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO3S/c1-19-11-9-13(16)15(10-5-8-14(17)18)12-6-3-2-4-7-12/h2-4,6-7H,5,8-11H2,1H3,(H,17,18).
What are the key properties of 4-[N-(3-methylsulfanylpropanoyl)anilino]butanoic acid?
4-[N-(3-methylsulfanylpropanoyl)anilino]butanoic acid has a molecular weight of 281.38 g/mol, XLogP of 2.64, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[N-(3-methylsulfanylpropanoyl)anilino]butanoic acid is sourced from PubChem (CID 60657240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).