2-[1-[[2-(cyanomethylsulfanyl)acetyl]amino]cyclohexyl]acetic acid

C12H18N2O3S — CID 64672525

IUPAC2-[1-[[2-(cyanomethylsulfanyl)acetyl]amino]cyclohexyl]acetic acid
SMILESN#CCSCC(=O)NC1(CC(=O)O)CCCCC1
InChIInChI=1S/C12H18N2O3S/c13-6-7-18-9-10(15)14-12(8-11(16)17)4-2-1-3-5-12/h1-5,7-9H2,(H,14,15)(H,16,17)
InChIKeyUYYROZJGZRIFDW-UHFFFAOYSA-N
MW270.35 g/mol
LogP1.54
Rot. Bonds6

About 2-[1-[[2-(cyanomethylsulfanyl)acetyl]amino]cyclohexyl]acetic acid

2-[1-[[2-(cyanomethylsulfanyl)acetyl]amino]cyclohexyl]acetic acid (PubChem CID 64672525) has the molecular formula C12H18N2O3S and a molecular weight of 270.35 g/mol. Its IUPAC name is 2-[1-[[2-(cyanomethylsulfanyl)acetyl]amino]cyclohexyl]acetic acid.

Molecular Properties

Compound Name2-[1-[[2-(cyanomethylsulfanyl)acetyl]amino]cyclohexyl]acetic acid
PubChem CID64672525
Molecular FormulaC12H18N2O3S
Molecular Weight270.35 g/mol
Exact Mass270.10
IUPAC Name2-[1-[[2-(cyanomethylsulfanyl)acetyl]amino]cyclohexyl]acetic acid
SMILESN#CCSCC(=O)NC1(CC(=O)O)CCCCC1
InChIInChI=1S/C12H18N2O3S/c13-6-7-18-9-10(15)14-12(8-11(16)17)4-2-1-3-5-12/h1-5,7-9H2,(H,14,15)(H,16,17)
InChIKeyUYYROZJGZRIFDW-UHFFFAOYSA-N
XLogP1.54
TPSA90.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.35
LogP ≤ 51.54
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-(hydroxymethyl)cyclohexyl]acetamide
CID 62520946
2-[1-[(2-methylsulfanylacetyl)amino]cyclohexyl]acetic acid
CID 64671362
2-(cyanomethylsulfanyl)-N-[(1-hydroxycyclohexyl)methyl]acetamide
CID 65114138
2-[1-[[2-[1-(methylamino)cyclohexyl]acetyl]amino]cyclopentyl]acetic acid
CID 65241615
2-[1-(3-methylsulfanylpropanoylamino)cyclohexyl]acetic acid
CID 64671361
2-[1-[[2-(methylamino)acetyl]amino]cyclohexyl]acetic acid
CID 64684909
2-[1-[[2-(1-aminocyclobutyl)acetyl]amino]cyclohexyl]acetic acid
CID 79854754
2-[1-[(2-pyridin-4-ylsulfanylacetyl)amino]cyclohexyl]acetic acid
CID 64671968
1-[[[2-(cyanomethylsulfanyl)acetyl]amino]methyl]cyclobutane-1-carboxylic acid
CID 81361593
2-[1-(piperidine-1-carbonylamino)cyclopentyl]acetic acid
CID 64702189
2-[1-(3-methoxypropanoylamino)cyclohexyl]acetic acid
CID 64672330
2-[1-[[2-[(2-aminoacetyl)amino]acetyl]amino]cyclohexyl]acetic acid
CID 64685700

Frequently Asked Questions

What is the IUPAC name of 2-[1-[[2-(cyanomethylsulfanyl)acetyl]amino]cyclohexyl]acetic acid?
The IUPAC name of 2-[1-[[2-(cyanomethylsulfanyl)acetyl]amino]cyclohexyl]acetic acid (CID 64672525) is 2-[1-[[2-(cyanomethylsulfanyl)acetyl]amino]cyclohexyl]acetic acid.
What is the SMILES notation for 2-[1-[[2-(cyanomethylsulfanyl)acetyl]amino]cyclohexyl]acetic acid?
The canonical SMILES for 2-[1-[[2-(cyanomethylsulfanyl)acetyl]amino]cyclohexyl]acetic acid is N#CCSCC(=O)NC1(CC(=O)O)CCCCC1.
What is the InChIKey of 2-[1-[[2-(cyanomethylsulfanyl)acetyl]amino]cyclohexyl]acetic acid?
The InChIKey is UYYROZJGZRIFDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O3S/c13-6-7-18-9-10(15)14-12(8-11(16)17)4-2-1-3-5-12/h1-5,7-9H2,(H,14,15)(H,16,17).
What are the key properties of 2-[1-[[2-(cyanomethylsulfanyl)acetyl]amino]cyclohexyl]acetic acid?
2-[1-[[2-(cyanomethylsulfanyl)acetyl]amino]cyclohexyl]acetic acid has a molecular weight of 270.35 g/mol, XLogP of 1.54, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[2-(cyanomethylsulfanyl)acetyl]amino]cyclohexyl]acetic acid is sourced from PubChem (CID 64672525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).