3-[[3-(butanoylamino)phenyl]methylsulfanyl]propanoic acid

C14H19NO3S — CID 119241067

IUPAC3-[[3-(butanoylamino)phenyl]methylsulfanyl]propanoic acid
SMILESCCCC(=O)Nc1cccc(CSCCC(=O)O)c1
InChIInChI=1S/C14H19NO3S/c1-2-4-13(16)15-12-6-3-5-11(9-12)10-19-8-7-14(17)18/h3,5-6,9H,2,4,7-8,10H2,1H3,(H,15,16)(H,17,18)
InChIKeyBFHAROIDNSZFBD-UHFFFAOYSA-N
MW281.38 g/mol
LogP3.13
Rot. Bonds8

About 3-[[3-(butanoylamino)phenyl]methylsulfanyl]propanoic acid

3-[[3-(butanoylamino)phenyl]methylsulfanyl]propanoic acid (PubChem CID 119241067) has the molecular formula C14H19NO3S and a molecular weight of 281.38 g/mol. Its IUPAC name is 3-[[3-(butanoylamino)phenyl]methylsulfanyl]propanoic acid.

Molecular Properties

Compound Name3-[[3-(butanoylamino)phenyl]methylsulfanyl]propanoic acid
PubChem CID119241067
Molecular FormulaC14H19NO3S
Molecular Weight281.38 g/mol
Exact Mass281.11
IUPAC Name3-[[3-(butanoylamino)phenyl]methylsulfanyl]propanoic acid
SMILESCCCC(=O)Nc1cccc(CSCCC(=O)O)c1
InChIInChI=1S/C14H19NO3S/c1-2-4-13(16)15-12-6-3-5-11(9-12)10-19-8-7-14(17)18/h3,5-6,9H,2,4,7-8,10H2,1H3,(H,15,16)(H,17,18)
InChIKeyBFHAROIDNSZFBD-UHFFFAOYSA-N
XLogP3.13
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.38
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[[3-(2,2-dimethylbutanoylamino)phenyl]methylsulfanyl]propanoic acid
CID 119240983
3-[[3-[(2-propan-2-ylsulfonylacetyl)amino]phenyl]methylsulfanyl]propanoic acid
CID 119241186
3-[[3-[[2-(4-methylphenyl)sulfanylacetyl]amino]phenyl]methylsulfanyl]propanoic acid
CID 119241173
3-[[3-(2-acetamidopropanoylamino)phenyl]methylsulfanyl]propanoic acid
CID 119241277
3-[[3-[(3-ethylthiophene-2-carbonyl)amino]phenyl]methylsulfanyl]propanoic acid
CID 119241251
3-[[3-[(4-ethoxybenzoyl)amino]phenyl]methylsulfanyl]propanoic acid
CID 119241007
3-[[3-(cyclohexanecarbonylamino)phenyl]methylsulfanyl]propanoic acid
CID 119240965
3-[[3-[[1-(methylcarbamoyl)cyclopropanecarbonyl]amino]phenyl]methylsulfanyl]propanoic acid
CID 119241060
3-[[3-[(2-methoxy-2-phenylpropanoyl)amino]phenyl]methylsulfanyl]propanoic acid
CID 119241310
3-[[3-[[2-(2-oxoazocan-1-yl)acetyl]amino]phenyl]methylsulfanyl]propanoic acid
CID 119241089
3-(3-benzylsulfanylpropanoylamino)benzoic acid
CID 21233262
3-[[3-[[2-[(2-cyclohexylacetyl)amino]acetyl]amino]phenyl]methylsulfanyl]propanoic acid
CID 119241051

Frequently Asked Questions

What is the IUPAC name of 3-[[3-(butanoylamino)phenyl]methylsulfanyl]propanoic acid?
The IUPAC name of 3-[[3-(butanoylamino)phenyl]methylsulfanyl]propanoic acid (CID 119241067) is 3-[[3-(butanoylamino)phenyl]methylsulfanyl]propanoic acid.
What is the SMILES notation for 3-[[3-(butanoylamino)phenyl]methylsulfanyl]propanoic acid?
The canonical SMILES for 3-[[3-(butanoylamino)phenyl]methylsulfanyl]propanoic acid is CCCC(=O)Nc1cccc(CSCCC(=O)O)c1.
What is the InChIKey of 3-[[3-(butanoylamino)phenyl]methylsulfanyl]propanoic acid?
The InChIKey is BFHAROIDNSZFBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO3S/c1-2-4-13(16)15-12-6-3-5-11(9-12)10-19-8-7-14(17)18/h3,5-6,9H,2,4,7-8,10H2,1H3,(H,15,16)(H,17,18).
What are the key properties of 3-[[3-(butanoylamino)phenyl]methylsulfanyl]propanoic acid?
3-[[3-(butanoylamino)phenyl]methylsulfanyl]propanoic acid has a molecular weight of 281.38 g/mol, XLogP of 3.13, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(butanoylamino)phenyl]methylsulfanyl]propanoic acid is sourced from PubChem (CID 119241067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).