5-[3-(2-methylpropylamino)-3-oxopropyl]furan-2-sulfonic acid

C11H17NO5S — CID 19603950

IUPAC5-[3-(2-methylpropylamino)-3-oxopropyl]furan-2-sulfonic acid
SMILESCC(C)CNC(=O)CCc1ccc(S(=O)(=O)O)o1
InChIInChI=1S/C11H17NO5S/c1-8(2)7-12-10(13)5-3-9-4-6-11(17-9)18(14,15)16/h4,6,8H,3,5,7H2,1-2H3,(H,12,13)(H,14,15,16)
InChIKeyMDVZYPHUEZZKKK-UHFFFAOYSA-N
MW275.33 g/mol
LogP1.23
Rot. Bonds6

About 5-[3-(2-methylpropylamino)-3-oxopropyl]furan-2-sulfonic acid

5-[3-(2-methylpropylamino)-3-oxopropyl]furan-2-sulfonic acid (PubChem CID 19603950) has the molecular formula C11H17NO5S and a molecular weight of 275.33 g/mol. Its IUPAC name is 5-[3-(2-methylpropylamino)-3-oxopropyl]furan-2-sulfonic acid.

Molecular Properties

Compound Name5-[3-(2-methylpropylamino)-3-oxopropyl]furan-2-sulfonic acid
PubChem CID19603950
Molecular FormulaC11H17NO5S
Molecular Weight275.33 g/mol
Exact Mass275.08
IUPAC Name5-[3-(2-methylpropylamino)-3-oxopropyl]furan-2-sulfonic acid
SMILESCC(C)CNC(=O)CCc1ccc(S(=O)(=O)O)o1
InChIInChI=1S/C11H17NO5S/c1-8(2)7-12-10(13)5-3-9-4-6-11(17-9)18(14,15)16/h4,6,8H,3,5,7H2,1-2H3,(H,12,13)(H,14,15,16)
InChIKeyMDVZYPHUEZZKKK-UHFFFAOYSA-N
XLogP1.23
TPSA96.61 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.33
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

ethane;5-ethylfuran-2-sulfonic acid
CID 159027282
3-(2-methyl-1,3-oxazol-4-yl)-N-(2-methylpropyl)propanamide
CID 110679163
3-(5-phenylfuran-2-yl)-N-(2-phenylpropyl)propanamide
CID 42907748
3-(2-methylphenyl)-N-(2-methylpropyl)propanamide
CID 63283832
5-(3,3,5,5-tetramethylhexyl)furan-2-sulfonic acid
CID 155158089
3-(4-bromo-2-chlorophenyl)-N-(2-methylpropyl)propanamide
CID 172652070
N-(2-methylpropyl)-5-sulfamoylfuran-2-carboxamide
CID 47318772
N-(2-methylpropyl)-3-(1H-pyrazol-5-yl)propanamide
CID 170982015
3-(furan-2-yl)-N-[(2R)-2-hydroxypropyl]propanamide
CID 83032070
3-(5-methylfuran-2-yl)-N-[3-[3-(5-methylfuran-2-yl)propanoylamino]propyl]propanamide
CID 4780000
5-propan-2-ylfuran-2-sulfonic acid
CID 118474376
N-(2-methylpropyl)-5-phenylpentanamide
CID 110297876

Frequently Asked Questions

What is the IUPAC name of 5-[3-(2-methylpropylamino)-3-oxopropyl]furan-2-sulfonic acid?
The IUPAC name of 5-[3-(2-methylpropylamino)-3-oxopropyl]furan-2-sulfonic acid (CID 19603950) is 5-[3-(2-methylpropylamino)-3-oxopropyl]furan-2-sulfonic acid.
What is the SMILES notation for 5-[3-(2-methylpropylamino)-3-oxopropyl]furan-2-sulfonic acid?
The canonical SMILES for 5-[3-(2-methylpropylamino)-3-oxopropyl]furan-2-sulfonic acid is CC(C)CNC(=O)CCc1ccc(S(=O)(=O)O)o1.
What is the InChIKey of 5-[3-(2-methylpropylamino)-3-oxopropyl]furan-2-sulfonic acid?
The InChIKey is MDVZYPHUEZZKKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO5S/c1-8(2)7-12-10(13)5-3-9-4-6-11(17-9)18(14,15)16/h4,6,8H,3,5,7H2,1-2H3,(H,12,13)(H,14,15,16).
What are the key properties of 5-[3-(2-methylpropylamino)-3-oxopropyl]furan-2-sulfonic acid?
5-[3-(2-methylpropylamino)-3-oxopropyl]furan-2-sulfonic acid has a molecular weight of 275.33 g/mol, XLogP of 1.23, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(2-methylpropylamino)-3-oxopropyl]furan-2-sulfonic acid is sourced from PubChem (CID 19603950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).