1-[(4-methylsulfanylbutanoylamino)methyl]cyclohexane-1-carboxylic acid

C13H23NO3S — CID 120544296

IUPAC1-[(4-methylsulfanylbutanoylamino)methyl]cyclohexane-1-carboxylic acid
SMILESCSCCCC(=O)NCC1(C(=O)O)CCCCC1
InChIInChI=1S/C13H23NO3S/c1-18-9-5-6-11(15)14-10-13(12(16)17)7-3-2-4-8-13/h2-10H2,1H3,(H,14,15)(H,16,17)
InChIKeySRRUGXLDEIKZKI-UHFFFAOYSA-N
MW273.40 g/mol
LogP2.28
Rot. Bonds7

About 1-[(4-methylsulfanylbutanoylamino)methyl]cyclohexane-1-carboxylic acid

1-[(4-methylsulfanylbutanoylamino)methyl]cyclohexane-1-carboxylic acid (PubChem CID 120544296) has the molecular formula C13H23NO3S and a molecular weight of 273.40 g/mol. Its IUPAC name is 1-[(4-methylsulfanylbutanoylamino)methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-[(4-methylsulfanylbutanoylamino)methyl]cyclohexane-1-carboxylic acid
PubChem CID120544296
Molecular FormulaC13H23NO3S
Molecular Weight273.40 g/mol
Exact Mass273.14
IUPAC Name1-[(4-methylsulfanylbutanoylamino)methyl]cyclohexane-1-carboxylic acid
SMILESCSCCCC(=O)NCC1(C(=O)O)CCCCC1
InChIInChI=1S/C13H23NO3S/c1-18-9-5-6-11(15)14-10-13(12(16)17)7-3-2-4-8-13/h2-10H2,1H3,(H,14,15)(H,16,17)
InChIKeySRRUGXLDEIKZKI-UHFFFAOYSA-N
XLogP2.28
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.40
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-[(4-methylsulfanylbutanoylamino)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

Related Compounds

1-[(3-methylsulfanylpropanoylamino)methyl]cycloheptane-1-carboxylic acid
CID 115443463
1-[(3-methylsulfanylpropylcarbamoylamino)methyl]cyclohexane-1-carboxylic acid
CID 113309790
1-[(4-methylsulfonylbutanoylamino)methyl]cyclohexane-1-carboxylic acid
CID 120543941
1-[(4-methylpentanoylamino)methyl]cyclohexane-1-carboxylic acid
CID 113309622
1-[(pent-4-enoylamino)methyl]cycloheptane-1-carboxylic acid
CID 113310746
1-[(3-methoxypropanoylamino)methyl]cyclopentane-1-carboxylic acid
CID 81362446
1-[(4-methoxybutanoylamino)methyl]cyclobutane-1-carboxylic acid
CID 81362249
1-[(butanoylamino)methyl]cyclobutane-1-carboxylic acid
CID 81362512
1-[(5-aminopentanoylamino)methyl]cyclobutane-1-carboxylic acid
CID 115445879
1-[(5-aminohexanoylamino)methyl]cyclobutane-1-carboxylic acid
CID 82853421
1-[(6-acetamidohexanoylamino)methyl]cyclobutane-1-carboxylic acid
CID 81361686
1-[(4-cyclohexylbutanoylamino)methyl]cyclobutane-1-carboxylic acid
CID 81361691

Frequently Asked Questions

What is the IUPAC name of 1-[(4-methylsulfanylbutanoylamino)methyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 1-[(4-methylsulfanylbutanoylamino)methyl]cyclohexane-1-carboxylic acid (CID 120544296) is 1-[(4-methylsulfanylbutanoylamino)methyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-[(4-methylsulfanylbutanoylamino)methyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 1-[(4-methylsulfanylbutanoylamino)methyl]cyclohexane-1-carboxylic acid is CSCCCC(=O)NCC1(C(=O)O)CCCCC1.
What is the InChIKey of 1-[(4-methylsulfanylbutanoylamino)methyl]cyclohexane-1-carboxylic acid?
The InChIKey is SRRUGXLDEIKZKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO3S/c1-18-9-5-6-11(15)14-10-13(12(16)17)7-3-2-4-8-13/h2-10H2,1H3,(H,14,15)(H,16,17).
What are the key properties of 1-[(4-methylsulfanylbutanoylamino)methyl]cyclohexane-1-carboxylic acid?
1-[(4-methylsulfanylbutanoylamino)methyl]cyclohexane-1-carboxylic acid has a molecular weight of 273.40 g/mol, XLogP of 2.28, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-methylsulfanylbutanoylamino)methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 120544296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).