3-amino-2-(benzenesulfonamido)-4-oxo-4-[3-(2-piperidin-4-ylethoxy)-1,2-oxazol-5-yl]butanoic acid

C20H26N4O7S — CID 70092858

IUPAC3-amino-2-(benzenesulfonamido)-4-oxo-4-[3-(2-piperidin-4-ylethoxy)-1,2-oxazol-5-yl]butanoic acid
SMILESNC(C(=O)c1cc(OCCC2CCNCC2)no1)C(NS(=O)(=O)c1ccccc1)C(=O)O
InChIInChI=1S/C20H26N4O7S/c21-17(18(20(26)27)24-32(28,29)14-4-2-1-3-5-14)19(25)15-12-16(23-31-15)30-11-8-13-6-9-22-10-7-13/h1-5,12-13,17-18,22,24H,6-11,21H2,(H,26,27)
InChIKeyRIVVLTJXRJOIFC-UHFFFAOYSA-N
MW466.52 g/mol
LogP0.38
Rot. Bonds11

About 3-amino-2-(benzenesulfonamido)-4-oxo-4-[3-(2-piperidin-4-ylethoxy)-1,2-oxazol-5-yl]butanoic acid

3-amino-2-(benzenesulfonamido)-4-oxo-4-[3-(2-piperidin-4-ylethoxy)-1,2-oxazol-5-yl]butanoic acid (PubChem CID 70092858) has the molecular formula C20H26N4O7S and a molecular weight of 466.52 g/mol. Its IUPAC name is 3-amino-2-(benzenesulfonamido)-4-oxo-4-[3-(2-piperidin-4-ylethoxy)-1,2-oxazol-5-yl]butanoic acid.

Molecular Properties

Compound Name3-amino-2-(benzenesulfonamido)-4-oxo-4-[3-(2-piperidin-4-ylethoxy)-1,2-oxazol-5-yl]butanoic acid
PubChem CID70092858
Molecular FormulaC20H26N4O7S
Molecular Weight466.52 g/mol
Exact Mass466.15
IUPAC Name3-amino-2-(benzenesulfonamido)-4-oxo-4-[3-(2-piperidin-4-ylethoxy)-1,2-oxazol-5-yl]butanoic acid
SMILESNC(C(=O)c1cc(OCCC2CCNCC2)no1)C(NS(=O)(=O)c1ccccc1)C(=O)O
InChIInChI=1S/C20H26N4O7S/c21-17(18(20(26)27)24-32(28,29)14-4-2-1-3-5-14)19(25)15-12-16(23-31-15)30-11-8-13-6-9-22-10-7-13/h1-5,12-13,17-18,22,24H,6-11,21H2,(H,26,27)
InChIKeyRIVVLTJXRJOIFC-UHFFFAOYSA-N
XLogP0.38
TPSA173.85 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.52
LogP ≤ 50.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-amino-2-(benzenesulfonamido)-4-oxo-4-[3-(2-piperidin-4-ylethoxy)-1,2-oxazol-5-yl]butanoic acid?
The IUPAC name of 3-amino-2-(benzenesulfonamido)-4-oxo-4-[3-(2-piperidin-4-ylethoxy)-1,2-oxazol-5-yl]butanoic acid (CID 70092858) is 3-amino-2-(benzenesulfonamido)-4-oxo-4-[3-(2-piperidin-4-ylethoxy)-1,2-oxazol-5-yl]butanoic acid.
What is the SMILES notation for 3-amino-2-(benzenesulfonamido)-4-oxo-4-[3-(2-piperidin-4-ylethoxy)-1,2-oxazol-5-yl]butanoic acid?
The canonical SMILES for 3-amino-2-(benzenesulfonamido)-4-oxo-4-[3-(2-piperidin-4-ylethoxy)-1,2-oxazol-5-yl]butanoic acid is NC(C(=O)c1cc(OCCC2CCNCC2)no1)C(NS(=O)(=O)c1ccccc1)C(=O)O.
What is the InChIKey of 3-amino-2-(benzenesulfonamido)-4-oxo-4-[3-(2-piperidin-4-ylethoxy)-1,2-oxazol-5-yl]butanoic acid?
The InChIKey is RIVVLTJXRJOIFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O7S/c21-17(18(20(26)27)24-32(28,29)14-4-2-1-3-5-14)19(25)15-12-16(23-31-15)30-11-8-13-6-9-22-10-7-13/h1-5,12-13,17-18,22,24H,6-11,21H2,(H,26,27).
What are the key properties of 3-amino-2-(benzenesulfonamido)-4-oxo-4-[3-(2-piperidin-4-ylethoxy)-1,2-oxazol-5-yl]butanoic acid?
3-amino-2-(benzenesulfonamido)-4-oxo-4-[3-(2-piperidin-4-ylethoxy)-1,2-oxazol-5-yl]butanoic acid has a molecular weight of 466.52 g/mol, XLogP of 0.38, 11 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-(benzenesulfonamido)-4-oxo-4-[3-(2-piperidin-4-ylethoxy)-1,2-oxazol-5-yl]butanoic acid is sourced from PubChem (CID 70092858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).