1-[(3-methylsulfanylpropanoylamino)methyl]cycloheptane-1-carboxylic acid

C13H23NO3S — CID 115443463

IUPAC1-[(3-methylsulfanylpropanoylamino)methyl]cycloheptane-1-carboxylic acid
SMILESCSCCC(=O)NCC1(C(=O)O)CCCCCC1
InChIInChI=1S/C13H23NO3S/c1-18-9-6-11(15)14-10-13(12(16)17)7-4-2-3-5-8-13/h2-10H2,1H3,(H,14,15)(H,16,17)
InChIKeyDJRWIOAPQUCAHQ-UHFFFAOYSA-N
MW273.40 g/mol
LogP2.28
Rot. Bonds6

About 1-[(3-methylsulfanylpropanoylamino)methyl]cycloheptane-1-carboxylic acid

1-[(3-methylsulfanylpropanoylamino)methyl]cycloheptane-1-carboxylic acid (PubChem CID 115443463) has the molecular formula C13H23NO3S and a molecular weight of 273.40 g/mol. Its IUPAC name is 1-[(3-methylsulfanylpropanoylamino)methyl]cycloheptane-1-carboxylic acid.

Molecular Properties

Compound Name1-[(3-methylsulfanylpropanoylamino)methyl]cycloheptane-1-carboxylic acid
PubChem CID115443463
Molecular FormulaC13H23NO3S
Molecular Weight273.40 g/mol
Exact Mass273.14
IUPAC Name1-[(3-methylsulfanylpropanoylamino)methyl]cycloheptane-1-carboxylic acid
SMILESCSCCC(=O)NCC1(C(=O)O)CCCCCC1
InChIInChI=1S/C13H23NO3S/c1-18-9-6-11(15)14-10-13(12(16)17)7-4-2-3-5-8-13/h2-10H2,1H3,(H,14,15)(H,16,17)
InChIKeyDJRWIOAPQUCAHQ-UHFFFAOYSA-N
XLogP2.28
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
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

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Related Compounds

1-[(4-methylsulfanylbutanoylamino)methyl]cyclohexane-1-carboxylic acid
CID 120544296
1-[(4-methylpentanoylamino)methyl]cyclohexane-1-carboxylic acid
CID 113309622
1-[(3-methylsulfanylpropylcarbamoylamino)methyl]cyclohexane-1-carboxylic acid
CID 113309790
1-[(3-methoxypropanoylamino)methyl]cyclopentane-1-carboxylic acid
CID 81362446
1-[(3-phenylsulfanylpropanoylamino)methyl]cyclohexane-1-carboxylic acid
CID 120544551
1-[(butanoylamino)methyl]cyclobutane-1-carboxylic acid
CID 81362512
1-[(pent-4-enoylamino)methyl]cycloheptane-1-carboxylic acid
CID 113310746
1-[(4-methylsulfonylbutanoylamino)methyl]cyclohexane-1-carboxylic acid
CID 120543941
1-[[(2-methoxyacetyl)amino]methyl]cyclohexane-1-carboxylic acid
CID 115435584
1-[[3-[(2-methylcyclopropanecarbonyl)amino]propanoylamino]methyl]cyclobutane-1-carboxylic acid
CID 81362085
1-[(3,3-dimethylbutanoylamino)methyl]cyclopentane-1-carboxylic acid
CID 81361889
1-[(3-methylbutanoylamino)methyl]cyclopentane-1-carboxylic acid
CID 81367949

Frequently Asked Questions

What is the IUPAC name of 1-[(3-methylsulfanylpropanoylamino)methyl]cycloheptane-1-carboxylic acid?
The IUPAC name of 1-[(3-methylsulfanylpropanoylamino)methyl]cycloheptane-1-carboxylic acid (CID 115443463) is 1-[(3-methylsulfanylpropanoylamino)methyl]cycloheptane-1-carboxylic acid.
What is the SMILES notation for 1-[(3-methylsulfanylpropanoylamino)methyl]cycloheptane-1-carboxylic acid?
The canonical SMILES for 1-[(3-methylsulfanylpropanoylamino)methyl]cycloheptane-1-carboxylic acid is CSCCC(=O)NCC1(C(=O)O)CCCCCC1.
What is the InChIKey of 1-[(3-methylsulfanylpropanoylamino)methyl]cycloheptane-1-carboxylic acid?
The InChIKey is DJRWIOAPQUCAHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO3S/c1-18-9-6-11(15)14-10-13(12(16)17)7-4-2-3-5-8-13/h2-10H2,1H3,(H,14,15)(H,16,17).
What are the key properties of 1-[(3-methylsulfanylpropanoylamino)methyl]cycloheptane-1-carboxylic acid?
1-[(3-methylsulfanylpropanoylamino)methyl]cycloheptane-1-carboxylic acid has a molecular weight of 273.40 g/mol, XLogP of 2.28, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-methylsulfanylpropanoylamino)methyl]cycloheptane-1-carboxylic acid is sourced from PubChem (CID 115443463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).