2-(oxan-4-yl)-3-[(1-propan-2-ylpyrazol-4-yl)sulfonylamino]propanoic acid

C14H23N3O5S — CID 167956531

IUPAC2-(oxan-4-yl)-3-[(1-propan-2-ylpyrazol-4-yl)sulfonylamino]propanoic acid
SMILESCC(C)n1cc(S(=O)(=O)NCC(C(=O)O)C2CCOCC2)cn1
InChIInChI=1S/C14H23N3O5S/c1-10(2)17-9-12(7-15-17)23(20,21)16-8-13(14(18)19)11-3-5-22-6-4-11/h7,9-11,13,16H,3-6,8H2,1-2H3,(H,18,19)
InChIKeyYJNLPUJSGFEFST-UHFFFAOYSA-N
MW345.42 g/mol
LogP0.87
Rot. Bonds7

About 2-(oxan-4-yl)-3-[(1-propan-2-ylpyrazol-4-yl)sulfonylamino]propanoic acid

2-(oxan-4-yl)-3-[(1-propan-2-ylpyrazol-4-yl)sulfonylamino]propanoic acid (PubChem CID 167956531) has the molecular formula C14H23N3O5S and a molecular weight of 345.42 g/mol. Its IUPAC name is 2-(oxan-4-yl)-3-[(1-propan-2-ylpyrazol-4-yl)sulfonylamino]propanoic acid.

Molecular Properties

Compound Name2-(oxan-4-yl)-3-[(1-propan-2-ylpyrazol-4-yl)sulfonylamino]propanoic acid
PubChem CID167956531
Molecular FormulaC14H23N3O5S
Molecular Weight345.42 g/mol
Exact Mass345.14
IUPAC Name2-(oxan-4-yl)-3-[(1-propan-2-ylpyrazol-4-yl)sulfonylamino]propanoic acid
SMILESCC(C)n1cc(S(=O)(=O)NCC(C(=O)O)C2CCOCC2)cn1
InChIInChI=1S/C14H23N3O5S/c1-10(2)17-9-12(7-15-17)23(20,21)16-8-13(14(18)19)11-3-5-22-6-4-11/h7,9-11,13,16H,3-6,8H2,1-2H3,(H,18,19)
InChIKeyYJNLPUJSGFEFST-UHFFFAOYSA-N
XLogP0.87
TPSA110.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.42
LogP ≤ 50.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-methyl-2-[[(1-propan-2-ylpyrazol-4-yl)sulfonylamino]methyl]pentanoic acid
CID 120660544
N-[(2R)-2-hydroxypentyl]-1-propan-2-ylpyrazole-4-sulfonamide
CID 97239341
N-[(3R)-3-hydroxy-3-(oxan-4-yl)propyl]-1-methylpyrazole-4-sulfonamide
CID 99997051
1-methyl-N-[(2S)-2-morpholin-4-yl-2-[(3S)-oxolan-3-yl]ethyl]pyrazole-4-sulfonamide
CID 94025288
3-[(3-methylquinolin-8-yl)sulfonylamino]-2-(oxan-4-yl)propanoic acid
CID 132972500
N-methyl-1-propan-2-ylpyrazole-4-sulfonamide
CID 71688421
2-[(1-propan-2-ylpyrazol-4-yl)sulfonylamino]-3-pyrimidin-2-ylpropanoic acid
CID 167830157
N-(2-cyclopropyl-2-hydroxyethyl)-1-methylpyrazole-4-sulfonamide
CID 63298486
1-(oxan-4-yl)-N-[(2R)-2-(1,3-thiazol-2-yl)propyl]pyrazole-4-sulfonamide
CID 99823190
N-(2-amino-2-cyclopropylethyl)-1-methylpyrazole-4-sulfonamide
CID 63765093
N-[(4-fluorophenyl)methyl]-1-propan-2-ylpyrazole-4-sulfonamide
CID 71688417
3-[4-[[(2S)-2-hydroxypropyl]sulfamoyl]pyrazol-1-yl]propanoic acid
CID 107216092

Frequently Asked Questions

What is the IUPAC name of 2-(oxan-4-yl)-3-[(1-propan-2-ylpyrazol-4-yl)sulfonylamino]propanoic acid?
The IUPAC name of 2-(oxan-4-yl)-3-[(1-propan-2-ylpyrazol-4-yl)sulfonylamino]propanoic acid (CID 167956531) is 2-(oxan-4-yl)-3-[(1-propan-2-ylpyrazol-4-yl)sulfonylamino]propanoic acid.
What is the SMILES notation for 2-(oxan-4-yl)-3-[(1-propan-2-ylpyrazol-4-yl)sulfonylamino]propanoic acid?
The canonical SMILES for 2-(oxan-4-yl)-3-[(1-propan-2-ylpyrazol-4-yl)sulfonylamino]propanoic acid is CC(C)n1cc(S(=O)(=O)NCC(C(=O)O)C2CCOCC2)cn1.
What is the InChIKey of 2-(oxan-4-yl)-3-[(1-propan-2-ylpyrazol-4-yl)sulfonylamino]propanoic acid?
The InChIKey is YJNLPUJSGFEFST-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O5S/c1-10(2)17-9-12(7-15-17)23(20,21)16-8-13(14(18)19)11-3-5-22-6-4-11/h7,9-11,13,16H,3-6,8H2,1-2H3,(H,18,19).
What are the key properties of 2-(oxan-4-yl)-3-[(1-propan-2-ylpyrazol-4-yl)sulfonylamino]propanoic acid?
2-(oxan-4-yl)-3-[(1-propan-2-ylpyrazol-4-yl)sulfonylamino]propanoic acid has a molecular weight of 345.42 g/mol, XLogP of 0.87, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(oxan-4-yl)-3-[(1-propan-2-ylpyrazol-4-yl)sulfonylamino]propanoic acid is sourced from PubChem (CID 167956531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).