1-(3-butylsulfanylpropanoylamino)cyclopentane-1-carboxylic acid

C13H23NO3S — CID 119176584

IUPAC1-(3-butylsulfanylpropanoylamino)cyclopentane-1-carboxylic acid
SMILESCCCCSCCC(=O)NC1(C(=O)O)CCCC1
InChIInChI=1S/C13H23NO3S/c1-2-3-9-18-10-6-11(15)14-13(12(16)17)7-4-5-8-13/h2-10H2,1H3,(H,14,15)(H,16,17)
InChIKeyGMWYNCWRGSVTGY-UHFFFAOYSA-N
MW273.40 g/mol
LogP2.42
Rot. Bonds8

About 1-(3-butylsulfanylpropanoylamino)cyclopentane-1-carboxylic acid

1-(3-butylsulfanylpropanoylamino)cyclopentane-1-carboxylic acid (PubChem CID 119176584) has the molecular formula C13H23NO3S and a molecular weight of 273.40 g/mol. Its IUPAC name is 1-(3-butylsulfanylpropanoylamino)cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name1-(3-butylsulfanylpropanoylamino)cyclopentane-1-carboxylic acid
PubChem CID119176584
Molecular FormulaC13H23NO3S
Molecular Weight273.40 g/mol
Exact Mass273.14
IUPAC Name1-(3-butylsulfanylpropanoylamino)cyclopentane-1-carboxylic acid
SMILESCCCCSCCC(=O)NC1(C(=O)O)CCCC1
InChIInChI=1S/C13H23NO3S/c1-2-3-9-18-10-6-11(15)14-13(12(16)17)7-4-5-8-13/h2-10H2,1H3,(H,14,15)(H,16,17)
InChIKeyGMWYNCWRGSVTGY-UHFFFAOYSA-N
XLogP2.42
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.40
LogP ≤ 52.42
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-[(2-butylsulfanylacetyl)amino]cycloheptane-1-carboxylic acid
CID 43360681
1-(hexanoylamino)cycloheptane-1-carboxylic acid
CID 43341577
1-(pentanoylamino)cyclobutane-1-carboxylic acid
CID 81164926
1-(nonanoylamino)cyclohexane-1-carboxylic acid
CID 43350921
1-(nonanoylamino)cycloheptane-1-carboxylic acid
CID 43172633
N-[1-(aminomethyl)cyclopentyl]-3-butylsulfanylpropanamide
CID 119568512
1-(butanoylamino)cyclobutane-1-carboxylic acid
CID 81158952
1-[[(E)-octadec-9-enoyl]amino]cyclohexane-1-carboxylic acid
CID 110188216
1-(3-carboxypropanoylamino)cyclopentane-1-carboxylic acid
CID 13376659
1-(3-methoxypropanoylamino)cyclopentane-1-carboxylic acid
CID 22574849
4-ethyl-1-(hexanoylamino)cyclohexane-1-carboxylic acid
CID 43341491
1-(4-ethoxybutanoylamino)cyclohexane-1-carboxylic acid
CID 112729272

Frequently Asked Questions

What is the IUPAC name of 1-(3-butylsulfanylpropanoylamino)cyclopentane-1-carboxylic acid?
The IUPAC name of 1-(3-butylsulfanylpropanoylamino)cyclopentane-1-carboxylic acid (CID 119176584) is 1-(3-butylsulfanylpropanoylamino)cyclopentane-1-carboxylic acid.
What is the SMILES notation for 1-(3-butylsulfanylpropanoylamino)cyclopentane-1-carboxylic acid?
The canonical SMILES for 1-(3-butylsulfanylpropanoylamino)cyclopentane-1-carboxylic acid is CCCCSCCC(=O)NC1(C(=O)O)CCCC1.
What is the InChIKey of 1-(3-butylsulfanylpropanoylamino)cyclopentane-1-carboxylic acid?
The InChIKey is GMWYNCWRGSVTGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO3S/c1-2-3-9-18-10-6-11(15)14-13(12(16)17)7-4-5-8-13/h2-10H2,1H3,(H,14,15)(H,16,17).
What are the key properties of 1-(3-butylsulfanylpropanoylamino)cyclopentane-1-carboxylic acid?
1-(3-butylsulfanylpropanoylamino)cyclopentane-1-carboxylic acid has a molecular weight of 273.40 g/mol, XLogP of 2.42, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-butylsulfanylpropanoylamino)cyclopentane-1-carboxylic acid is sourced from PubChem (CID 119176584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).