1-[(2-butylsulfanylacetyl)amino]cycloheptane-1-carboxylic acid

C14H25NO3S — CID 43360681

IUPAC1-[(2-butylsulfanylacetyl)amino]cycloheptane-1-carboxylic acid
SMILESCCCCSCC(=O)NC1(C(=O)O)CCCCCC1
InChIInChI=1S/C14H25NO3S/c1-2-3-10-19-11-12(16)15-14(13(17)18)8-6-4-5-7-9-14/h2-11H2,1H3,(H,15,16)(H,17,18)
InChIKeyPGPKVWDDRVYDEA-UHFFFAOYSA-N
MW287.43 g/mol
LogP2.81
Rot. Bonds7

About 1-[(2-butylsulfanylacetyl)amino]cycloheptane-1-carboxylic acid

1-[(2-butylsulfanylacetyl)amino]cycloheptane-1-carboxylic acid (PubChem CID 43360681) has the molecular formula C14H25NO3S and a molecular weight of 287.43 g/mol. Its IUPAC name is 1-[(2-butylsulfanylacetyl)amino]cycloheptane-1-carboxylic acid.

Molecular Properties

Compound Name1-[(2-butylsulfanylacetyl)amino]cycloheptane-1-carboxylic acid
PubChem CID43360681
Molecular FormulaC14H25NO3S
Molecular Weight287.43 g/mol
Exact Mass287.16
IUPAC Name1-[(2-butylsulfanylacetyl)amino]cycloheptane-1-carboxylic acid
SMILESCCCCSCC(=O)NC1(C(=O)O)CCCCCC1
InChIInChI=1S/C14H25NO3S/c1-2-3-10-19-11-12(16)15-14(13(17)18)8-6-4-5-7-9-14/h2-11H2,1H3,(H,15,16)(H,17,18)
InChIKeyPGPKVWDDRVYDEA-UHFFFAOYSA-N
XLogP2.81
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.43
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(3-butylsulfanylpropanoylamino)cyclopentane-1-carboxylic acid
CID 119176584
1-(hexanoylamino)cycloheptane-1-carboxylic acid
CID 43341577
1-(nonanoylamino)cyclohexane-1-carboxylic acid
CID 43350921
1-(nonanoylamino)cycloheptane-1-carboxylic acid
CID 43172633
1-(pentanoylamino)cyclobutane-1-carboxylic acid
CID 81164926
1-(butanoylamino)cyclobutane-1-carboxylic acid
CID 81158952
1-[[(E)-octadec-9-enoyl]amino]cyclohexane-1-carboxylic acid
CID 110188216
1-[(2-propoxyacetyl)amino]cyclohexane-1-carboxylic acid
CID 103627584
1-[[2-[(3,5-dimethylphenyl)methylsulfanyl]acetyl]amino]cyclopentane-1-carboxylic acid
CID 118790500
1-(hexylcarbamoylamino)cyclohexane-1-carboxylic acid
CID 29006529
1-(4-ethoxybutanoylamino)cyclohexane-1-carboxylic acid
CID 112729272
1-[[2-[1-(methylamino)cyclohexyl]acetyl]amino]cyclopentane-1-carboxylic acid
CID 65241928

Frequently Asked Questions

What is the IUPAC name of 1-[(2-butylsulfanylacetyl)amino]cycloheptane-1-carboxylic acid?
The IUPAC name of 1-[(2-butylsulfanylacetyl)amino]cycloheptane-1-carboxylic acid (CID 43360681) is 1-[(2-butylsulfanylacetyl)amino]cycloheptane-1-carboxylic acid.
What is the SMILES notation for 1-[(2-butylsulfanylacetyl)amino]cycloheptane-1-carboxylic acid?
The canonical SMILES for 1-[(2-butylsulfanylacetyl)amino]cycloheptane-1-carboxylic acid is CCCCSCC(=O)NC1(C(=O)O)CCCCCC1.
What is the InChIKey of 1-[(2-butylsulfanylacetyl)amino]cycloheptane-1-carboxylic acid?
The InChIKey is PGPKVWDDRVYDEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25NO3S/c1-2-3-10-19-11-12(16)15-14(13(17)18)8-6-4-5-7-9-14/h2-11H2,1H3,(H,15,16)(H,17,18).
What are the key properties of 1-[(2-butylsulfanylacetyl)amino]cycloheptane-1-carboxylic acid?
1-[(2-butylsulfanylacetyl)amino]cycloheptane-1-carboxylic acid has a molecular weight of 287.43 g/mol, XLogP of 2.81, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-butylsulfanylacetyl)amino]cycloheptane-1-carboxylic acid is sourced from PubChem (CID 43360681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).