5-[1-(butylamino)-1-oxopropan-2-yl]sulfinylfuran-2-carboxylic acid

C12H17NO5S — CID 63944584

IUPAC5-[1-(butylamino)-1-oxopropan-2-yl]sulfinylfuran-2-carboxylic acid
SMILESCCCCNC(=O)C(C)S(=O)c1ccc(C(=O)O)o1
InChIInChI=1S/C12H17NO5S/c1-3-4-7-13-11(14)8(2)19(17)10-6-5-9(18-10)12(15)16/h5-6,8H,3-4,7H2,1-2H3,(H,13,14)(H,15,16)
InChIKeyZEOCQVHZXROMOW-UHFFFAOYSA-N
MW287.34 g/mol
LogP1.39
Rot. Bonds7

About 5-[1-(butylamino)-1-oxopropan-2-yl]sulfinylfuran-2-carboxylic acid

5-[1-(butylamino)-1-oxopropan-2-yl]sulfinylfuran-2-carboxylic acid (PubChem CID 63944584) has the molecular formula C12H17NO5S and a molecular weight of 287.34 g/mol. Its IUPAC name is 5-[1-(butylamino)-1-oxopropan-2-yl]sulfinylfuran-2-carboxylic acid.

Molecular Properties

Compound Name5-[1-(butylamino)-1-oxopropan-2-yl]sulfinylfuran-2-carboxylic acid
PubChem CID63944584
Molecular FormulaC12H17NO5S
Molecular Weight287.34 g/mol
Exact Mass287.08
IUPAC Name5-[1-(butylamino)-1-oxopropan-2-yl]sulfinylfuran-2-carboxylic acid
SMILESCCCCNC(=O)C(C)S(=O)c1ccc(C(=O)O)o1
InChIInChI=1S/C12H17NO5S/c1-3-4-7-13-11(14)8(2)19(17)10-6-5-9(18-10)12(15)16/h5-6,8H,3-4,7H2,1-2H3,(H,13,14)(H,15,16)
InChIKeyZEOCQVHZXROMOW-UHFFFAOYSA-N
XLogP1.39
TPSA96.61 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.34
LogP ≤ 51.39
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-[1-oxo-1-(pentan-2-ylamino)propan-2-yl]sulfinylfuran-2-carboxylic acid
CID 63946988
5-[1-(2-methylbutan-2-ylamino)-1-oxopropan-2-yl]sulfinylfuran-2-carboxylic acid
CID 63944972
5-(2-methylpentylsulfinyl)furan-2-carboxylic acid
CID 63946985
2-(2-aminophenyl)sulfinyl-N-butylpropanamide
CID 61366897
N-butyl-2-methyl-3-phenylpropanamide
CID 70830385
2-(5-amino-2-chlorophenyl)sulfinyl-N-pentylpropanamide
CID 81201509
2-(2-amino-6-chlorophenyl)sulfinyl-N-butylpropanamide
CID 81186246
5-[(3-methyl-2-propan-2-ylbutyl)carbamoyl]furan-2-carboxylic acid
CID 102907539
2-[1-(butylamino)-1-oxopropan-2-yl]pyrazole-3-carboxylic acid
CID 19489815
5-(1-hydroxypentyl)furan-2-carboxylic acid
CID 103691557
N-butyl-2-phenylpropanamide
CID 101453557
5-[1-(dibutylamino)ethyl]furan-2-carboxylic acid
CID 22686704

Frequently Asked Questions

What is the IUPAC name of 5-[1-(butylamino)-1-oxopropan-2-yl]sulfinylfuran-2-carboxylic acid?
The IUPAC name of 5-[1-(butylamino)-1-oxopropan-2-yl]sulfinylfuran-2-carboxylic acid (CID 63944584) is 5-[1-(butylamino)-1-oxopropan-2-yl]sulfinylfuran-2-carboxylic acid.
What is the SMILES notation for 5-[1-(butylamino)-1-oxopropan-2-yl]sulfinylfuran-2-carboxylic acid?
The canonical SMILES for 5-[1-(butylamino)-1-oxopropan-2-yl]sulfinylfuran-2-carboxylic acid is CCCCNC(=O)C(C)S(=O)c1ccc(C(=O)O)o1.
What is the InChIKey of 5-[1-(butylamino)-1-oxopropan-2-yl]sulfinylfuran-2-carboxylic acid?
The InChIKey is ZEOCQVHZXROMOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO5S/c1-3-4-7-13-11(14)8(2)19(17)10-6-5-9(18-10)12(15)16/h5-6,8H,3-4,7H2,1-2H3,(H,13,14)(H,15,16).
What are the key properties of 5-[1-(butylamino)-1-oxopropan-2-yl]sulfinylfuran-2-carboxylic acid?
5-[1-(butylamino)-1-oxopropan-2-yl]sulfinylfuran-2-carboxylic acid has a molecular weight of 287.34 g/mol, XLogP of 1.39, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(butylamino)-1-oxopropan-2-yl]sulfinylfuran-2-carboxylic acid is sourced from PubChem (CID 63944584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).