1-[methyl-(2-propylsulfanylacetyl)amino]cyclohexane-1-carboxylic acid

C13H23NO3S — CID 120539931

IUPAC1-[methyl-(2-propylsulfanylacetyl)amino]cyclohexane-1-carboxylic acid
SMILESCCCSCC(=O)N(C)C1(C(=O)O)CCCCC1
InChIInChI=1S/C13H23NO3S/c1-3-9-18-10-11(15)14(2)13(12(16)17)7-5-4-6-8-13/h3-10H2,1-2H3,(H,16,17)
InChIKeyFFQOSWKXYBNELV-UHFFFAOYSA-N
MW273.40 g/mol
LogP2.38
Rot. Bonds6

About 1-[methyl-(2-propylsulfanylacetyl)amino]cyclohexane-1-carboxylic acid

1-[methyl-(2-propylsulfanylacetyl)amino]cyclohexane-1-carboxylic acid (PubChem CID 120539931) has the molecular formula C13H23NO3S and a molecular weight of 273.40 g/mol. Its IUPAC name is 1-[methyl-(2-propylsulfanylacetyl)amino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-[methyl-(2-propylsulfanylacetyl)amino]cyclohexane-1-carboxylic acid
PubChem CID120539931
Molecular FormulaC13H23NO3S
Molecular Weight273.40 g/mol
Exact Mass273.14
IUPAC Name1-[methyl-(2-propylsulfanylacetyl)amino]cyclohexane-1-carboxylic acid
SMILESCCCSCC(=O)N(C)C1(C(=O)O)CCCCC1
InChIInChI=1S/C13H23NO3S/c1-3-9-18-10-11(15)14(2)13(12(16)17)7-5-4-6-8-13/h3-10H2,1-2H3,(H,16,17)
InChIKeyFFQOSWKXYBNELV-UHFFFAOYSA-N
XLogP2.38
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.40
LogP ≤ 52.38
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

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CID 2834686
Pipecolinic acid, 6-(2-cyclohexylethyl)-1-(3-mercaptopropionyl)-, thioacetate
CID 3030451
1-[Methyl-[2-(2,2,2-trifluoroethylsulfanyl)acetyl]amino]cyclohexane-1-carboxylic acid
CID 120539557
1-[Methyl-[2-(trifluoromethylsulfanyl)acetyl]amino]cyclohexane-1-carboxylic acid
CID 120540414
2-[Cyclohexanecarbonyl(2-sulfanylethyl)amino]-4-methylpentanoic acid
CID 22144091
1-[(3-Methylthiolane-2-carbonyl)amino]cyclohexane-1-carboxylic acid
CID 68343731
Methiopril
CID 667560
(2S,6S)-6-methyl-1-(3-methylsulfanylpropanoyl)piperidine-2-carboxylic acid
CID 1580982
(2S,6R)-6-methyl-1-(3-methylsulfanylpropanoyl)piperidine-2-carboxylic acid
CID 1580984
(2R,6R)-6-methyl-1-(3-methylsulfanylpropanoyl)piperidine-2-carboxylic acid
CID 1580988

Frequently Asked Questions

What is the IUPAC name of 1-[methyl-(2-propylsulfanylacetyl)amino]cyclohexane-1-carboxylic acid?
The IUPAC name of 1-[methyl-(2-propylsulfanylacetyl)amino]cyclohexane-1-carboxylic acid (CID 120539931) is 1-[methyl-(2-propylsulfanylacetyl)amino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-[methyl-(2-propylsulfanylacetyl)amino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 1-[methyl-(2-propylsulfanylacetyl)amino]cyclohexane-1-carboxylic acid is CCCSCC(=O)N(C)C1(C(=O)O)CCCCC1.
What is the InChIKey of 1-[methyl-(2-propylsulfanylacetyl)amino]cyclohexane-1-carboxylic acid?
The InChIKey is FFQOSWKXYBNELV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO3S/c1-3-9-18-10-11(15)14(2)13(12(16)17)7-5-4-6-8-13/h3-10H2,1-2H3,(H,16,17).
What are the key properties of 1-[methyl-(2-propylsulfanylacetyl)amino]cyclohexane-1-carboxylic acid?
1-[methyl-(2-propylsulfanylacetyl)amino]cyclohexane-1-carboxylic acid has a molecular weight of 273.40 g/mol, XLogP of 2.38, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[methyl-(2-propylsulfanylacetyl)amino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 120539931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).