5-[3-(2-methylpropylsulfanyl)propylcarbamoyl]furan-3-carboxylic acid

C13H19NO4S — CID 120551654

IUPAC5-[3-(2-methylpropylsulfanyl)propylcarbamoyl]furan-3-carboxylic acid
SMILESCC(C)CSCCCNC(=O)c1cc(C(=O)O)co1
InChIInChI=1S/C13H19NO4S/c1-9(2)8-19-5-3-4-14-12(15)11-6-10(7-18-11)13(16)17/h6-7,9H,3-5,8H2,1-2H3,(H,14,15)(H,16,17)
InChIKeyKBQXBJRNKCIFSN-UHFFFAOYSA-N
MW285.36 g/mol
LogP2.49
Rot. Bonds8

About 5-[3-(2-methylpropylsulfanyl)propylcarbamoyl]furan-3-carboxylic acid

5-[3-(2-methylpropylsulfanyl)propylcarbamoyl]furan-3-carboxylic acid (PubChem CID 120551654) has the molecular formula C13H19NO4S and a molecular weight of 285.36 g/mol. Its IUPAC name is 5-[3-(2-methylpropylsulfanyl)propylcarbamoyl]furan-3-carboxylic acid.

Molecular Properties

Compound Name5-[3-(2-methylpropylsulfanyl)propylcarbamoyl]furan-3-carboxylic acid
PubChem CID120551654
Molecular FormulaC13H19NO4S
Molecular Weight285.36 g/mol
Exact Mass285.10
IUPAC Name5-[3-(2-methylpropylsulfanyl)propylcarbamoyl]furan-3-carboxylic acid
SMILESCC(C)CSCCCNC(=O)c1cc(C(=O)O)co1
InChIInChI=1S/C13H19NO4S/c1-9(2)8-19-5-3-4-14-12(15)11-6-10(7-18-11)13(16)17/h6-7,9H,3-5,8H2,1-2H3,(H,14,15)(H,16,17)
InChIKeyKBQXBJRNKCIFSN-UHFFFAOYSA-N
XLogP2.49
TPSA79.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.36
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-(4-methylpentylcarbamoyl)furan-3-carboxylic acid
CID 104607558
5-(2-acetamidoethylcarbamoyl)furan-3-carboxylic acid
CID 104607173
5-[[2-(2-methylpropylamino)-2-oxoethyl]carbamoyl]furan-3-carboxylic acid
CID 104607855
3-methyl-N-[3-(2-methylpropylsulfanyl)propyl]furan-2-carboxamide
CID 75390120
5-[[2-oxo-2-(propan-2-ylamino)ethyl]carbamoyl]furan-3-carboxylic acid
CID 113432244
5-(2,2-dimethylpropylcarbamoyl)furan-3-carboxylic acid
CID 104607222
5-(2-pyridin-4-ylethylcarbamoyl)furan-3-carboxylic acid
CID 104607208
5-[ethyl(2-methylpropyl)carbamoyl]furan-3-carboxylic acid
CID 104607143
5-[2-(furan-2-yl)ethylcarbamoyl]furan-3-carboxylic acid
CID 104607308
5-[[3-(cyclopropylamino)-3-oxopropyl]carbamoyl]furan-3-carboxylic acid
CID 113432372
5-[(1-methylsulfanylcyclobutyl)methylcarbamoyl]furan-3-carboxylic acid
CID 114117425
5-[2-(cyclopropylmethoxy)ethylcarbamoyl]furan-3-carboxylic acid
CID 113434091

Frequently Asked Questions

What is the IUPAC name of 5-[3-(2-methylpropylsulfanyl)propylcarbamoyl]furan-3-carboxylic acid?
The IUPAC name of 5-[3-(2-methylpropylsulfanyl)propylcarbamoyl]furan-3-carboxylic acid (CID 120551654) is 5-[3-(2-methylpropylsulfanyl)propylcarbamoyl]furan-3-carboxylic acid.
What is the SMILES notation for 5-[3-(2-methylpropylsulfanyl)propylcarbamoyl]furan-3-carboxylic acid?
The canonical SMILES for 5-[3-(2-methylpropylsulfanyl)propylcarbamoyl]furan-3-carboxylic acid is CC(C)CSCCCNC(=O)c1cc(C(=O)O)co1.
What is the InChIKey of 5-[3-(2-methylpropylsulfanyl)propylcarbamoyl]furan-3-carboxylic acid?
The InChIKey is KBQXBJRNKCIFSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO4S/c1-9(2)8-19-5-3-4-14-12(15)11-6-10(7-18-11)13(16)17/h6-7,9H,3-5,8H2,1-2H3,(H,14,15)(H,16,17).
What are the key properties of 5-[3-(2-methylpropylsulfanyl)propylcarbamoyl]furan-3-carboxylic acid?
5-[3-(2-methylpropylsulfanyl)propylcarbamoyl]furan-3-carboxylic acid has a molecular weight of 285.36 g/mol, XLogP of 2.49, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(2-methylpropylsulfanyl)propylcarbamoyl]furan-3-carboxylic acid is sourced from PubChem (CID 120551654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).