4-[[(2-propan-2-ylsulfanylacetyl)amino]methyl]cyclohexane-1-carboxylic acid

C13H23NO3S — CID 79525181

IUPAC4-[[(2-propan-2-ylsulfanylacetyl)amino]methyl]cyclohexane-1-carboxylic acid
SMILESCC(C)SCC(=O)NCC1CCC(C(=O)O)CC1
InChIInChI=1S/C13H23NO3S/c1-9(2)18-8-12(15)14-7-10-3-5-11(6-4-10)13(16)17/h9-11H,3-8H2,1-2H3,(H,14,15)(H,16,17)
InChIKeyDFPFEIWRRYBLHM-UHFFFAOYSA-N
MW273.40 g/mol
LogP2.14
Rot. Bonds6

About 4-[[(2-propan-2-ylsulfanylacetyl)amino]methyl]cyclohexane-1-carboxylic acid

4-[[(2-propan-2-ylsulfanylacetyl)amino]methyl]cyclohexane-1-carboxylic acid (PubChem CID 79525181) has the molecular formula C13H23NO3S and a molecular weight of 273.40 g/mol. Its IUPAC name is 4-[[(2-propan-2-ylsulfanylacetyl)amino]methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[(2-propan-2-ylsulfanylacetyl)amino]methyl]cyclohexane-1-carboxylic acid
PubChem CID79525181
Molecular FormulaC13H23NO3S
Molecular Weight273.40 g/mol
Exact Mass273.14
IUPAC Name4-[[(2-propan-2-ylsulfanylacetyl)amino]methyl]cyclohexane-1-carboxylic acid
SMILESCC(C)SCC(=O)NCC1CCC(C(=O)O)CC1
InChIInChI=1S/C13H23NO3S/c1-9(2)18-8-12(15)14-7-10-3-5-11(6-4-10)13(16)17/h9-11H,3-8H2,1-2H3,(H,14,15)(H,16,17)
InChIKeyDFPFEIWRRYBLHM-UHFFFAOYSA-N
XLogP2.14
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.40
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 4-[[(2-propan-2-ylsulfanylacetyl)amino]methyl]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 4-[[(2-propan-2-ylsulfanylacetyl)amino]methyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[(2-propan-2-ylsulfanylacetyl)amino]methyl]cyclohexane-1-carboxylic acid (CID 79525181) is 4-[[(2-propan-2-ylsulfanylacetyl)amino]methyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[(2-propan-2-ylsulfanylacetyl)amino]methyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[(2-propan-2-ylsulfanylacetyl)amino]methyl]cyclohexane-1-carboxylic acid is CC(C)SCC(=O)NCC1CCC(C(=O)O)CC1.
What is the InChIKey of 4-[[(2-propan-2-ylsulfanylacetyl)amino]methyl]cyclohexane-1-carboxylic acid?
The InChIKey is DFPFEIWRRYBLHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO3S/c1-9(2)18-8-12(15)14-7-10-3-5-11(6-4-10)13(16)17/h9-11H,3-8H2,1-2H3,(H,14,15)(H,16,17).
What are the key properties of 4-[[(2-propan-2-ylsulfanylacetyl)amino]methyl]cyclohexane-1-carboxylic acid?
4-[[(2-propan-2-ylsulfanylacetyl)amino]methyl]cyclohexane-1-carboxylic acid has a molecular weight of 273.40 g/mol, XLogP of 2.14, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2-propan-2-ylsulfanylacetyl)amino]methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 79525181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).