2-[(3-ethylsulfanylcyclopentyl)carbamoyl]-3,3-dimethylbutanoic acid

C14H25NO3S — CID 114124290

IUPAC2-[(3-ethylsulfanylcyclopentyl)carbamoyl]-3,3-dimethylbutanoic acid
SMILESCCSC1CCC(NC(=O)C(C(=O)O)C(C)(C)C)C1
InChIInChI=1S/C14H25NO3S/c1-5-19-10-7-6-9(8-10)15-12(16)11(13(17)18)14(2,3)4/h9-11H,5-8H2,1-4H3,(H,15,16)(H,17,18)
InChIKeyDORDGSFMJARCIB-UHFFFAOYSA-N
MW287.43 g/mol
LogP2.52
Rot. Bonds5

About 2-[(3-ethylsulfanylcyclopentyl)carbamoyl]-3,3-dimethylbutanoic acid

2-[(3-ethylsulfanylcyclopentyl)carbamoyl]-3,3-dimethylbutanoic acid (PubChem CID 114124290) has the molecular formula C14H25NO3S and a molecular weight of 287.43 g/mol. Its IUPAC name is 2-[(3-ethylsulfanylcyclopentyl)carbamoyl]-3,3-dimethylbutanoic acid.

Molecular Properties

Compound Name2-[(3-ethylsulfanylcyclopentyl)carbamoyl]-3,3-dimethylbutanoic acid
PubChem CID114124290
Molecular FormulaC14H25NO3S
Molecular Weight287.43 g/mol
Exact Mass287.16
IUPAC Name2-[(3-ethylsulfanylcyclopentyl)carbamoyl]-3,3-dimethylbutanoic acid
SMILESCCSC1CCC(NC(=O)C(C(=O)O)C(C)(C)C)C1
InChIInChI=1S/C14H25NO3S/c1-5-19-10-7-6-9(8-10)15-12(16)11(13(17)18)14(2,3)4/h9-11H,5-8H2,1-4H3,(H,15,16)(H,17,18)
InChIKeyDORDGSFMJARCIB-UHFFFAOYSA-N
XLogP2.52
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.43
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-ethylsulfanylcyclopentyl)carbamoyl]-3,3-dimethylbutanoic acid?
The IUPAC name of 2-[(3-ethylsulfanylcyclopentyl)carbamoyl]-3,3-dimethylbutanoic acid (CID 114124290) is 2-[(3-ethylsulfanylcyclopentyl)carbamoyl]-3,3-dimethylbutanoic acid.
What is the SMILES notation for 2-[(3-ethylsulfanylcyclopentyl)carbamoyl]-3,3-dimethylbutanoic acid?
The canonical SMILES for 2-[(3-ethylsulfanylcyclopentyl)carbamoyl]-3,3-dimethylbutanoic acid is CCSC1CCC(NC(=O)C(C(=O)O)C(C)(C)C)C1.
What is the InChIKey of 2-[(3-ethylsulfanylcyclopentyl)carbamoyl]-3,3-dimethylbutanoic acid?
The InChIKey is DORDGSFMJARCIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25NO3S/c1-5-19-10-7-6-9(8-10)15-12(16)11(13(17)18)14(2,3)4/h9-11H,5-8H2,1-4H3,(H,15,16)(H,17,18).
What are the key properties of 2-[(3-ethylsulfanylcyclopentyl)carbamoyl]-3,3-dimethylbutanoic acid?
2-[(3-ethylsulfanylcyclopentyl)carbamoyl]-3,3-dimethylbutanoic acid has a molecular weight of 287.43 g/mol, XLogP of 2.52, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-ethylsulfanylcyclopentyl)carbamoyl]-3,3-dimethylbutanoic acid is sourced from PubChem (CID 114124290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).