2-[[2-(cyanomethylsulfanyl)acetyl]amino]-1-methylcyclohexane-1-carboxylic acid

C12H18N2O3S — CID 83214663

IUPAC2-[[2-(cyanomethylsulfanyl)acetyl]amino]-1-methylcyclohexane-1-carboxylic acid
SMILESCC1(C(=O)O)CCCCC1NC(=O)CSCC#N
InChIInChI=1S/C12H18N2O3S/c1-12(11(16)17)5-3-2-4-9(12)14-10(15)8-18-7-6-13/h9H,2-5,7-8H2,1H3,(H,14,15)(H,16,17)
InChIKeyMSRVWIJKEULODP-UHFFFAOYSA-N
MW270.35 g/mol
LogP1.39
Rot. Bonds5

About 2-[[2-(cyanomethylsulfanyl)acetyl]amino]-1-methylcyclohexane-1-carboxylic acid

2-[[2-(cyanomethylsulfanyl)acetyl]amino]-1-methylcyclohexane-1-carboxylic acid (PubChem CID 83214663) has the molecular formula C12H18N2O3S and a molecular weight of 270.35 g/mol. Its IUPAC name is 2-[[2-(cyanomethylsulfanyl)acetyl]amino]-1-methylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name2-[[2-(cyanomethylsulfanyl)acetyl]amino]-1-methylcyclohexane-1-carboxylic acid
PubChem CID83214663
Molecular FormulaC12H18N2O3S
Molecular Weight270.35 g/mol
Exact Mass270.10
IUPAC Name2-[[2-(cyanomethylsulfanyl)acetyl]amino]-1-methylcyclohexane-1-carboxylic acid
SMILESCC1(C(=O)O)CCCCC1NC(=O)CSCC#N
InChIInChI=1S/C12H18N2O3S/c1-12(11(16)17)5-3-2-4-9(12)14-10(15)8-18-7-6-13/h9H,2-5,7-8H2,1H3,(H,14,15)(H,16,17)
InChIKeyMSRVWIJKEULODP-UHFFFAOYSA-N
XLogP1.39
TPSA90.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.35
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(cyanomethylsulfanyl)-N-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)acetamide
CID 47181974
2-(cyanomethylsulfanyl)-N-cyclohexylacetamide
CID 60746455
2-[(3-amino-3-methylbutanoyl)amino]-1-methylcyclohexane-1-carboxylic acid
CID 83213560
1-methyl-2-[[2-(1,2,4-triazol-1-yl)acetyl]amino]cyclohexane-1-carboxylic acid
CID 83213984
2-[[1-(aminomethyl)cyclopentanecarbonyl]amino]-1-methylcyclohexane-1-carboxylic acid
CID 83213565
1-methyl-2-(pyrrolidine-1-carbonylamino)cyclohexane-1-carboxylic acid
CID 83213759
2-(cyanomethylsulfanyl)-N-[(1S,2S)-2-hydroxycyclohexyl]acetamide
CID 104957139
2-[3-(ethylamino)butanoylamino]-1-methylcyclohexane-1-carboxylic acid
CID 83214006
2-(azepane-1-carbonylamino)-1-methylcyclohexane-1-carboxylic acid
CID 83213614
1-methyl-2-(piperidine-1-carbonylamino)cyclohexane-1-carboxylic acid
CID 83214218
2-[[2-(4-bromophenyl)sulfanylacetyl]amino]-1-methylcyclopentane-1-carboxylic acid
CID 82765679
2-(5-aminohexanoylamino)-1-methylcyclohexane-1-carboxylic acid
CID 83214456

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(cyanomethylsulfanyl)acetyl]amino]-1-methylcyclohexane-1-carboxylic acid?
The IUPAC name of 2-[[2-(cyanomethylsulfanyl)acetyl]amino]-1-methylcyclohexane-1-carboxylic acid (CID 83214663) is 2-[[2-(cyanomethylsulfanyl)acetyl]amino]-1-methylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 2-[[2-(cyanomethylsulfanyl)acetyl]amino]-1-methylcyclohexane-1-carboxylic acid?
The canonical SMILES for 2-[[2-(cyanomethylsulfanyl)acetyl]amino]-1-methylcyclohexane-1-carboxylic acid is CC1(C(=O)O)CCCCC1NC(=O)CSCC#N.
What is the InChIKey of 2-[[2-(cyanomethylsulfanyl)acetyl]amino]-1-methylcyclohexane-1-carboxylic acid?
The InChIKey is MSRVWIJKEULODP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O3S/c1-12(11(16)17)5-3-2-4-9(12)14-10(15)8-18-7-6-13/h9H,2-5,7-8H2,1H3,(H,14,15)(H,16,17).
What are the key properties of 2-[[2-(cyanomethylsulfanyl)acetyl]amino]-1-methylcyclohexane-1-carboxylic acid?
2-[[2-(cyanomethylsulfanyl)acetyl]amino]-1-methylcyclohexane-1-carboxylic acid has a molecular weight of 270.35 g/mol, XLogP of 1.39, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(cyanomethylsulfanyl)acetyl]amino]-1-methylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 83214663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).