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

C17H23NO3S — CID 119240965

IUPAC3-[[3-(cyclohexanecarbonylamino)phenyl]methylsulfanyl]propanoic acid
SMILESO=C(O)CCSCc1cccc(NC(=O)C2CCCCC2)c1
InChIInChI=1S/C17H23NO3S/c19-16(20)9-10-22-12-13-5-4-8-15(11-13)18-17(21)14-6-2-1-3-7-14/h4-5,8,11,14H,1-3,6-7,9-10,12H2,(H,18,21)(H,19,20)
InChIKeyYNUGIAAHKIILLH-UHFFFAOYSA-N
MW321.44 g/mol
LogP3.91
Rot. Bonds7

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

3-[[3-(cyclohexanecarbonylamino)phenyl]methylsulfanyl]propanoic acid (PubChem CID 119240965) has the molecular formula C17H23NO3S and a molecular weight of 321.44 g/mol. Its IUPAC name is 3-[[3-(cyclohexanecarbonylamino)phenyl]methylsulfanyl]propanoic acid.

Molecular Properties

Compound Name3-[[3-(cyclohexanecarbonylamino)phenyl]methylsulfanyl]propanoic acid
PubChem CID119240965
Molecular FormulaC17H23NO3S
Molecular Weight321.44 g/mol
Exact Mass321.14
IUPAC Name3-[[3-(cyclohexanecarbonylamino)phenyl]methylsulfanyl]propanoic acid
SMILESO=C(O)CCSCc1cccc(NC(=O)C2CCCCC2)c1
InChIInChI=1S/C17H23NO3S/c19-16(20)9-10-22-12-13-5-4-8-15(11-13)18-17(21)14-6-2-1-3-7-14/h4-5,8,11,14H,1-3,6-7,9-10,12H2,(H,18,21)(H,19,20)
InChIKeyYNUGIAAHKIILLH-UHFFFAOYSA-N
XLogP3.91
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.44
LogP ≤ 53.91
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-[[3-(trifluoromethyl)cyclohexanecarbonyl]amino]phenyl]methylsulfanyl]propanoic acid
CID 119241234
3-[[3-[(1-cyclopentyl-5-oxopyrrolidine-3-carbonyl)amino]phenyl]methylsulfanyl]propanoic acid
CID 119241080
3-[[3-[(1,1-dioxothiane-2-carbonyl)amino]phenyl]methylsulfanyl]propanoic acid
CID 120526370
3-[[3-[[2-[(2-cyclohexylacetyl)amino]acetyl]amino]phenyl]methylsulfanyl]propanoic acid
CID 119241051
N-[3-(chloromethyl)phenyl]cyclooctanecarboxamide
CID 114293358
3-[[3-[[2-(2-oxoazocan-1-yl)acetyl]amino]phenyl]methylsulfanyl]propanoic acid
CID 119241089
3-[[3-(butanoylamino)phenyl]methylsulfanyl]propanoic acid
CID 119241067
N-[3-(3-phenylpropanoylamino)phenyl]cyclohexanecarboxamide
CID 17222847
3-[[3-(3,4-dihydro-2H-chromene-4-carbonylamino)phenyl]methylsulfanyl]propanoic acid
CID 119241213
3-[3-[[2-(cyclohexanecarbonylamino)acetyl]amino]phenyl]propanoic acid
CID 120613844
N-[3-(chloromethyl)phenyl]cyclobutanecarboxamide
CID 114293317
3-[[3-(2,2-dimethylbutanoylamino)phenyl]methylsulfanyl]propanoic acid
CID 119240983

Frequently Asked Questions

What is the IUPAC name of 3-[[3-(cyclohexanecarbonylamino)phenyl]methylsulfanyl]propanoic acid?
The IUPAC name of 3-[[3-(cyclohexanecarbonylamino)phenyl]methylsulfanyl]propanoic acid (CID 119240965) is 3-[[3-(cyclohexanecarbonylamino)phenyl]methylsulfanyl]propanoic acid.
What is the SMILES notation for 3-[[3-(cyclohexanecarbonylamino)phenyl]methylsulfanyl]propanoic acid?
The canonical SMILES for 3-[[3-(cyclohexanecarbonylamino)phenyl]methylsulfanyl]propanoic acid is O=C(O)CCSCc1cccc(NC(=O)C2CCCCC2)c1.
What is the InChIKey of 3-[[3-(cyclohexanecarbonylamino)phenyl]methylsulfanyl]propanoic acid?
The InChIKey is YNUGIAAHKIILLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO3S/c19-16(20)9-10-22-12-13-5-4-8-15(11-13)18-17(21)14-6-2-1-3-7-14/h4-5,8,11,14H,1-3,6-7,9-10,12H2,(H,18,21)(H,19,20).
What are the key properties of 3-[[3-(cyclohexanecarbonylamino)phenyl]methylsulfanyl]propanoic acid?
3-[[3-(cyclohexanecarbonylamino)phenyl]methylsulfanyl]propanoic acid has a molecular weight of 321.44 g/mol, XLogP of 3.91, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(cyclohexanecarbonylamino)phenyl]methylsulfanyl]propanoic acid is sourced from PubChem (CID 119240965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).