1-[(2-tert-butylsulfanylacetyl)amino]-3-methylcyclohexane-1-carboxylic acid

C14H25NO3S — CID 61290328

IUPAC1-[(2-tert-butylsulfanylacetyl)amino]-3-methylcyclohexane-1-carboxylic acid
SMILESCC1CCCC(NC(=O)CSC(C)(C)C)(C(=O)O)C1
InChIInChI=1S/C14H25NO3S/c1-10-6-5-7-14(8-10,12(17)18)15-11(16)9-19-13(2,3)4/h10H,5-9H2,1-4H3,(H,15,16)(H,17,18)
InChIKeyQDRDQBBHJGGXBC-UHFFFAOYSA-N
MW287.42 g/mol
LogP2.67
Rot. Bonds4

About 1-[(2-tert-butylsulfanylacetyl)amino]-3-methylcyclohexane-1-carboxylic acid

1-[(2-tert-butylsulfanylacetyl)amino]-3-methylcyclohexane-1-carboxylic acid (PubChem CID 61290328) has the molecular formula C14H25NO3S and a molecular weight of 287.42 g/mol. Its IUPAC name is 1-[(2-tert-butylsulfanylacetyl)amino]-3-methylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-[(2-tert-butylsulfanylacetyl)amino]-3-methylcyclohexane-1-carboxylic acid
PubChem CID61290328
Molecular FormulaC14H25NO3S
Molecular Weight287.42 g/mol
Exact Mass287.16
IUPAC Name1-[(2-tert-butylsulfanylacetyl)amino]-3-methylcyclohexane-1-carboxylic acid
SMILESCC1CCCC(NC(=O)CSC(C)(C)C)(C(=O)O)C1
InChIInChI=1S/C14H25NO3S/c1-10-6-5-7-14(8-10,12(17)18)15-11(16)9-19-13(2,3)4/h10H,5-9H2,1-4H3,(H,15,16)(H,17,18)
InChIKeyQDRDQBBHJGGXBC-UHFFFAOYSA-N
XLogP2.67
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.42
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 1-[(2-tert-butylsulfanylacetyl)amino]-3-methylcyclohexane-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

Related Compounds

1-(butanoylamino)-3-methylcyclohexane-1-carboxylic acid
CID 61289591
1-[[2-(2-methoxyethylsulfanyl)acetyl]amino]-3-methylcyclohexane-1-carboxylic acid
CID 61291087
1-[[2-(1-aminocyclobutyl)acetyl]amino]-3-methylcyclohexane-1-carboxylic acid
CID 79853770
1-(tert-butylamino)-3-methylcyclohexane-1-carboxylic acid
CID 82236337
1-[[2-(ethylamino)-2-methylpropanoyl]amino]-3-methylcyclohexane-1-carboxylic acid
CID 55121392
3-methyl-1-[[2-(2,2,2-trifluoroethoxy)acetyl]amino]cyclohexane-1-carboxylic acid
CID 103205912
1-[(2-amino-3,3-dimethylbutanoyl)amino]-3-methylcyclohexane-1-carboxylic acid
CID 76897664
3-methyl-1-[[2-(oxolan-2-yl)acetyl]amino]cyclohexane-1-carboxylic acid
CID 65157180
1-(4-methoxypentanoylamino)-3-methylcyclohexane-1-carboxylic acid
CID 113382104
1-[[2-(2,5-dioxoimidazolidin-1-yl)acetyl]amino]-3-methylcyclohexane-1-carboxylic acid
CID 61291273
3-methyl-1-[[methyl(2-methylpropyl)carbamoyl]amino]cyclohexane-1-carboxylic acid
CID 61294474
3-methyl-1-[3-(1,2,4-triazol-1-yl)propanoylamino]cyclohexane-1-carboxylic acid
CID 61291446

Frequently Asked Questions

What is the IUPAC name of 1-[(2-tert-butylsulfanylacetyl)amino]-3-methylcyclohexane-1-carboxylic acid?
The IUPAC name of 1-[(2-tert-butylsulfanylacetyl)amino]-3-methylcyclohexane-1-carboxylic acid (CID 61290328) is 1-[(2-tert-butylsulfanylacetyl)amino]-3-methylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-[(2-tert-butylsulfanylacetyl)amino]-3-methylcyclohexane-1-carboxylic acid?
The canonical SMILES for 1-[(2-tert-butylsulfanylacetyl)amino]-3-methylcyclohexane-1-carboxylic acid is CC1CCCC(NC(=O)CSC(C)(C)C)(C(=O)O)C1.
What is the InChIKey of 1-[(2-tert-butylsulfanylacetyl)amino]-3-methylcyclohexane-1-carboxylic acid?
The InChIKey is QDRDQBBHJGGXBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25NO3S/c1-10-6-5-7-14(8-10,12(17)18)15-11(16)9-19-13(2,3)4/h10H,5-9H2,1-4H3,(H,15,16)(H,17,18).
What are the key properties of 1-[(2-tert-butylsulfanylacetyl)amino]-3-methylcyclohexane-1-carboxylic acid?
1-[(2-tert-butylsulfanylacetyl)amino]-3-methylcyclohexane-1-carboxylic acid has a molecular weight of 287.42 g/mol, XLogP of 2.67, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-tert-butylsulfanylacetyl)amino]-3-methylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 61290328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).