1-[[2-(2-methoxyethylsulfanyl)acetyl]amino]-3-methylcyclohexane-1-carboxylic acid

C13H23NO4S — CID 61291087

IUPAC1-[[2-(2-methoxyethylsulfanyl)acetyl]amino]-3-methylcyclohexane-1-carboxylic acid
SMILESCOCCSCC(=O)NC1(C(=O)O)CCCC(C)C1
InChIInChI=1S/C13H23NO4S/c1-10-4-3-5-13(8-10,12(16)17)14-11(15)9-19-7-6-18-2/h10H,3-9H2,1-2H3,(H,14,15)(H,16,17)
InChIKeyQYVYBXDWAYGLBB-UHFFFAOYSA-N
MW289.40 g/mol
LogP1.52
Rot. Bonds7

About 1-[[2-(2-methoxyethylsulfanyl)acetyl]amino]-3-methylcyclohexane-1-carboxylic acid

1-[[2-(2-methoxyethylsulfanyl)acetyl]amino]-3-methylcyclohexane-1-carboxylic acid (PubChem CID 61291087) has the molecular formula C13H23NO4S and a molecular weight of 289.40 g/mol. Its IUPAC name is 1-[[2-(2-methoxyethylsulfanyl)acetyl]amino]-3-methylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[2-(2-methoxyethylsulfanyl)acetyl]amino]-3-methylcyclohexane-1-carboxylic acid
PubChem CID61291087
Molecular FormulaC13H23NO4S
Molecular Weight289.40 g/mol
Exact Mass289.13
IUPAC Name1-[[2-(2-methoxyethylsulfanyl)acetyl]amino]-3-methylcyclohexane-1-carboxylic acid
SMILESCOCCSCC(=O)NC1(C(=O)O)CCCC(C)C1
InChIInChI=1S/C13H23NO4S/c1-10-4-3-5-13(8-10,12(16)17)14-11(15)9-19-7-6-18-2/h10H,3-9H2,1-2H3,(H,14,15)(H,16,17)
InChIKeyQYVYBXDWAYGLBB-UHFFFAOYSA-N
XLogP1.52
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.40
LogP ≤ 51.52
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

1-[(2-tert-butylsulfanylacetyl)amino]-3-methylcyclohexane-1-carboxylic acid
CID 61290328
1-(butanoylamino)-3-methylcyclohexane-1-carboxylic acid
CID 61289591
1-(4-methoxypentanoylamino)-3-methylcyclohexane-1-carboxylic acid
CID 113382104
1-[[2-(1-aminocyclobutyl)acetyl]amino]-3-methylcyclohexane-1-carboxylic acid
CID 79853770
3-methyl-1-[[2-(2,2,2-trifluoroethoxy)acetyl]amino]cyclohexane-1-carboxylic acid
CID 103205912
1-[(2-methoxy-2-oxoethyl)amino]-3-methylcyclohexane-1-carboxylic acid
CID 114990677
3-methyl-1-[[2-(oxolan-2-yl)acetyl]amino]cyclohexane-1-carboxylic acid
CID 65157180
1-[[2-(ethylamino)-2-methylpropanoyl]amino]-3-methylcyclohexane-1-carboxylic acid
CID 55121392
1-[[2-(2,5-dioxoimidazolidin-1-yl)acetyl]amino]-3-methylcyclohexane-1-carboxylic acid
CID 61291273
1-(3-methoxypropanoylamino)cyclopentane-1-carboxylic acid
CID 22574849
1-[[2-(hydroxymethyl)-3-methylpyrrolidine-1-carbonyl]amino]-3-methylcyclohexane-1-carboxylic acid
CID 102783217
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-(2-methoxyethylsulfanyl)acetyl]amino]-3-methylcyclohexane-1-carboxylic acid?
The IUPAC name of 1-[[2-(2-methoxyethylsulfanyl)acetyl]amino]-3-methylcyclohexane-1-carboxylic acid (CID 61291087) is 1-[[2-(2-methoxyethylsulfanyl)acetyl]amino]-3-methylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-[[2-(2-methoxyethylsulfanyl)acetyl]amino]-3-methylcyclohexane-1-carboxylic acid?
The canonical SMILES for 1-[[2-(2-methoxyethylsulfanyl)acetyl]amino]-3-methylcyclohexane-1-carboxylic acid is COCCSCC(=O)NC1(C(=O)O)CCCC(C)C1.
What is the InChIKey of 1-[[2-(2-methoxyethylsulfanyl)acetyl]amino]-3-methylcyclohexane-1-carboxylic acid?
The InChIKey is QYVYBXDWAYGLBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO4S/c1-10-4-3-5-13(8-10,12(16)17)14-11(15)9-19-7-6-18-2/h10H,3-9H2,1-2H3,(H,14,15)(H,16,17).
What are the key properties of 1-[[2-(2-methoxyethylsulfanyl)acetyl]amino]-3-methylcyclohexane-1-carboxylic acid?
1-[[2-(2-methoxyethylsulfanyl)acetyl]amino]-3-methylcyclohexane-1-carboxylic acid has a molecular weight of 289.40 g/mol, XLogP of 1.52, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(2-methoxyethylsulfanyl)acetyl]amino]-3-methylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 61291087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).