1-[methyl-(2-methyl-3-methylsulfanylpropanoyl)amino]cyclohexane-1-carboxylic acid

C13H23NO3S — CID 120539355

IUPAC1-[methyl-(2-methyl-3-methylsulfanylpropanoyl)amino]cyclohexane-1-carboxylic acid
SMILESCSCC(C)C(=O)N(C)C1(C(=O)O)CCCCC1
InChIInChI=1S/C13H23NO3S/c1-10(9-18-3)11(15)14(2)13(12(16)17)7-5-4-6-8-13/h10H,4-9H2,1-3H3,(H,16,17)
InChIKeyHJSHHBSBVMMZQE-UHFFFAOYSA-N
MW273.40 g/mol
LogP2.23
Rot. Bonds5

About 1-[methyl-(2-methyl-3-methylsulfanylpropanoyl)amino]cyclohexane-1-carboxylic acid

1-[methyl-(2-methyl-3-methylsulfanylpropanoyl)amino]cyclohexane-1-carboxylic acid (PubChem CID 120539355) has the molecular formula C13H23NO3S and a molecular weight of 273.40 g/mol. Its IUPAC name is 1-[methyl-(2-methyl-3-methylsulfanylpropanoyl)amino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-[methyl-(2-methyl-3-methylsulfanylpropanoyl)amino]cyclohexane-1-carboxylic acid
PubChem CID120539355
Molecular FormulaC13H23NO3S
Molecular Weight273.40 g/mol
Exact Mass273.14
IUPAC Name1-[methyl-(2-methyl-3-methylsulfanylpropanoyl)amino]cyclohexane-1-carboxylic acid
SMILESCSCC(C)C(=O)N(C)C1(C(=O)O)CCCCC1
InChIInChI=1S/C13H23NO3S/c1-10(9-18-3)11(15)14(2)13(12(16)17)7-5-4-6-8-13/h10H,4-9H2,1-3H3,(H,16,17)
InChIKeyHJSHHBSBVMMZQE-UHFFFAOYSA-N
XLogP2.23
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.40
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-[methyl-(2-methyl-3-methylsulfanylpropanoyl)amino]cyclohexane-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[methyl-(2-methyl-3-methylsulfanylpropanoyl)amino]cyclohexane-1-carboxylic acid?
The IUPAC name of 1-[methyl-(2-methyl-3-methylsulfanylpropanoyl)amino]cyclohexane-1-carboxylic acid (CID 120539355) is 1-[methyl-(2-methyl-3-methylsulfanylpropanoyl)amino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-[methyl-(2-methyl-3-methylsulfanylpropanoyl)amino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 1-[methyl-(2-methyl-3-methylsulfanylpropanoyl)amino]cyclohexane-1-carboxylic acid is CSCC(C)C(=O)N(C)C1(C(=O)O)CCCCC1.
What is the InChIKey of 1-[methyl-(2-methyl-3-methylsulfanylpropanoyl)amino]cyclohexane-1-carboxylic acid?
The InChIKey is HJSHHBSBVMMZQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO3S/c1-10(9-18-3)11(15)14(2)13(12(16)17)7-5-4-6-8-13/h10H,4-9H2,1-3H3,(H,16,17).
What are the key properties of 1-[methyl-(2-methyl-3-methylsulfanylpropanoyl)amino]cyclohexane-1-carboxylic acid?
1-[methyl-(2-methyl-3-methylsulfanylpropanoyl)amino]cyclohexane-1-carboxylic acid has a molecular weight of 273.40 g/mol, XLogP of 2.23, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[methyl-(2-methyl-3-methylsulfanylpropanoyl)amino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 120539355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).