2-[[[1-(2-methoxyethyl)pyrazol-4-yl]sulfonylamino]methyl]-4-methylpentanoic acid

C13H23N3O5S — CID 120660417

IUPAC2-[[[1-(2-methoxyethyl)pyrazol-4-yl]sulfonylamino]methyl]-4-methylpentanoic acid
SMILESCOCCn1cc(S(=O)(=O)NCC(CC(C)C)C(=O)O)cn1
InChIInChI=1S/C13H23N3O5S/c1-10(2)6-11(13(17)18)7-15-22(19,20)12-8-14-16(9-12)4-5-21-3/h8-11,15H,4-7H2,1-3H3,(H,17,18)
InChIKeyOEXHYESRSUTITP-UHFFFAOYSA-N
MW333.41 g/mol
LogP0.55
Rot. Bonds10

About 2-[[[1-(2-methoxyethyl)pyrazol-4-yl]sulfonylamino]methyl]-4-methylpentanoic acid

2-[[[1-(2-methoxyethyl)pyrazol-4-yl]sulfonylamino]methyl]-4-methylpentanoic acid (PubChem CID 120660417) has the molecular formula C13H23N3O5S and a molecular weight of 333.41 g/mol. Its IUPAC name is 2-[[[1-(2-methoxyethyl)pyrazol-4-yl]sulfonylamino]methyl]-4-methylpentanoic acid.

Molecular Properties

Compound Name2-[[[1-(2-methoxyethyl)pyrazol-4-yl]sulfonylamino]methyl]-4-methylpentanoic acid
PubChem CID120660417
Molecular FormulaC13H23N3O5S
Molecular Weight333.41 g/mol
Exact Mass333.14
IUPAC Name2-[[[1-(2-methoxyethyl)pyrazol-4-yl]sulfonylamino]methyl]-4-methylpentanoic acid
SMILESCOCCn1cc(S(=O)(=O)NCC(CC(C)C)C(=O)O)cn1
InChIInChI=1S/C13H23N3O5S/c1-10(2)6-11(13(17)18)7-15-22(19,20)12-8-14-16(9-12)4-5-21-3/h8-11,15H,4-7H2,1-3H3,(H,17,18)
InChIKeyOEXHYESRSUTITP-UHFFFAOYSA-N
XLogP0.55
TPSA110.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.41
LogP ≤ 50.55
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
3-[4-[[(2S)-2-hydroxypropyl]sulfamoyl]pyrazol-1-yl]propanoic acid
CID 107216092
3-[4-(2-methylbutylsulfamoyl)pyrazol-1-yl]propanoic acid
CID 55108808
3-[4-(4-methoxybutan-2-ylsulfamoyl)pyrazol-1-yl]propanoic acid
CID 64604624
4-methyl-2-[[(2-methyl-1,3-thiazol-5-yl)sulfonylamino]methyl]pentanoic acid
CID 103414340
4-methyl-2-[[(2-methyl-1,3-dioxoisoindol-5-yl)sulfonylamino]methyl]pentanoic acid
CID 120660441
2-[4-(2-hydroxypropylsulfamoyl)pyrazol-1-yl]acetic acid
CID 43511215
2-[[(5-chloro-3-pyridinyl)sulfonylamino]methyl]-4-methylpentanoic acid
CID 120660469
3-[4-(2-methylpropoxysulfamoyl)pyrazol-1-yl]propanoic acid
CID 82706470
(2R)-2-[[1-(2-methoxyethyl)pyrazol-4-yl]carbamoylamino]-4-methylpentanoic acid
CID 78976075
1-(2-hydroxyethyl)-N-(2-methylsulfanylpropyl)pyrazole-4-sulfonamide
CID 114135391
2-[[[3-fluoro-4-(4-methylpyrazol-1-yl)phenyl]sulfonylamino]methyl]-4-methylpentanoic acid
CID 120660555

Frequently Asked Questions

What is the IUPAC name of 2-[[[1-(2-methoxyethyl)pyrazol-4-yl]sulfonylamino]methyl]-4-methylpentanoic acid?
The IUPAC name of 2-[[[1-(2-methoxyethyl)pyrazol-4-yl]sulfonylamino]methyl]-4-methylpentanoic acid (CID 120660417) is 2-[[[1-(2-methoxyethyl)pyrazol-4-yl]sulfonylamino]methyl]-4-methylpentanoic acid.
What is the SMILES notation for 2-[[[1-(2-methoxyethyl)pyrazol-4-yl]sulfonylamino]methyl]-4-methylpentanoic acid?
The canonical SMILES for 2-[[[1-(2-methoxyethyl)pyrazol-4-yl]sulfonylamino]methyl]-4-methylpentanoic acid is COCCn1cc(S(=O)(=O)NCC(CC(C)C)C(=O)O)cn1.
What is the InChIKey of 2-[[[1-(2-methoxyethyl)pyrazol-4-yl]sulfonylamino]methyl]-4-methylpentanoic acid?
The InChIKey is OEXHYESRSUTITP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O5S/c1-10(2)6-11(13(17)18)7-15-22(19,20)12-8-14-16(9-12)4-5-21-3/h8-11,15H,4-7H2,1-3H3,(H,17,18).
What are the key properties of 2-[[[1-(2-methoxyethyl)pyrazol-4-yl]sulfonylamino]methyl]-4-methylpentanoic acid?
2-[[[1-(2-methoxyethyl)pyrazol-4-yl]sulfonylamino]methyl]-4-methylpentanoic acid has a molecular weight of 333.41 g/mol, XLogP of 0.55, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[1-(2-methoxyethyl)pyrazol-4-yl]sulfonylamino]methyl]-4-methylpentanoic acid is sourced from PubChem (CID 120660417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).