4-methyl-2-[[(1-propan-2-ylpyrazol-4-yl)sulfonylamino]methyl]pentanoic acid

C13H23N3O4S — CID 120660544

IUPAC4-methyl-2-[[(1-propan-2-ylpyrazol-4-yl)sulfonylamino]methyl]pentanoic acid
SMILESCC(C)CC(CNS(=O)(=O)c1cnn(C(C)C)c1)C(=O)O
InChIInChI=1S/C13H23N3O4S/c1-9(2)5-11(13(17)18)6-15-21(19,20)12-7-14-16(8-12)10(3)4/h7-11,15H,5-6H2,1-4H3,(H,17,18)
InChIKeyJKUYVVOVDWVRFE-UHFFFAOYSA-N
MW317.41 g/mol
LogP1.49
Rot. Bonds8

About 4-methyl-2-[[(1-propan-2-ylpyrazol-4-yl)sulfonylamino]methyl]pentanoic acid

4-methyl-2-[[(1-propan-2-ylpyrazol-4-yl)sulfonylamino]methyl]pentanoic acid (PubChem CID 120660544) has the molecular formula C13H23N3O4S and a molecular weight of 317.41 g/mol. Its IUPAC name is 4-methyl-2-[[(1-propan-2-ylpyrazol-4-yl)sulfonylamino]methyl]pentanoic acid.

Molecular Properties

Compound Name4-methyl-2-[[(1-propan-2-ylpyrazol-4-yl)sulfonylamino]methyl]pentanoic acid
PubChem CID120660544
Molecular FormulaC13H23N3O4S
Molecular Weight317.41 g/mol
Exact Mass317.14
IUPAC Name4-methyl-2-[[(1-propan-2-ylpyrazol-4-yl)sulfonylamino]methyl]pentanoic acid
SMILESCC(C)CC(CNS(=O)(=O)c1cnn(C(C)C)c1)C(=O)O
InChIInChI=1S/C13H23N3O4S/c1-9(2)5-11(13(17)18)6-15-21(19,20)12-7-14-16(8-12)10(3)4/h7-11,15H,5-6H2,1-4H3,(H,17,18)
InChIKeyJKUYVVOVDWVRFE-UHFFFAOYSA-N
XLogP1.49
TPSA101.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.41
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[[1-(2-methoxyethyl)pyrazol-4-yl]sulfonylamino]methyl]-4-methylpentanoic acid
CID 120660417
2-(oxan-4-yl)-3-[(1-propan-2-ylpyrazol-4-yl)sulfonylamino]propanoic acid
CID 167956531
N-[(2R)-2-hydroxypentyl]-1-propan-2-ylpyrazole-4-sulfonamide
CID 97239341
2-[[(5-chloro-3-pyridinyl)sulfonylamino]methyl]-4-methylpentanoic acid
CID 120660469
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
N-methyl-1-propan-2-ylpyrazole-4-sulfonamide
CID 71688421
2-[[[3-fluoro-4-(4-methylpyrazol-1-yl)phenyl]sulfonylamino]methyl]-4-methylpentanoic acid
CID 120660555
2-[[(3-chloro-5-fluorophenyl)sulfonylamino]methyl]-4-methylpentanoic acid
CID 120660622
2-[(1-propan-2-ylpyrazol-4-yl)sulfonylamino]-3-pyrimidin-2-ylpropanoic acid
CID 167830157
N-[(4-fluorophenyl)methyl]-1-propan-2-ylpyrazole-4-sulfonamide
CID 71688417
4-methyl-2-[[(1-methyl-2,4-dioxopyrido[2,3-d]pyrimidin-6-yl)sulfonylamino]methyl]pentanoic acid
CID 120660404

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[[(1-propan-2-ylpyrazol-4-yl)sulfonylamino]methyl]pentanoic acid?
The IUPAC name of 4-methyl-2-[[(1-propan-2-ylpyrazol-4-yl)sulfonylamino]methyl]pentanoic acid (CID 120660544) is 4-methyl-2-[[(1-propan-2-ylpyrazol-4-yl)sulfonylamino]methyl]pentanoic acid.
What is the SMILES notation for 4-methyl-2-[[(1-propan-2-ylpyrazol-4-yl)sulfonylamino]methyl]pentanoic acid?
The canonical SMILES for 4-methyl-2-[[(1-propan-2-ylpyrazol-4-yl)sulfonylamino]methyl]pentanoic acid is CC(C)CC(CNS(=O)(=O)c1cnn(C(C)C)c1)C(=O)O.
What is the InChIKey of 4-methyl-2-[[(1-propan-2-ylpyrazol-4-yl)sulfonylamino]methyl]pentanoic acid?
The InChIKey is JKUYVVOVDWVRFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O4S/c1-9(2)5-11(13(17)18)6-15-21(19,20)12-7-14-16(8-12)10(3)4/h7-11,15H,5-6H2,1-4H3,(H,17,18).
What are the key properties of 4-methyl-2-[[(1-propan-2-ylpyrazol-4-yl)sulfonylamino]methyl]pentanoic acid?
4-methyl-2-[[(1-propan-2-ylpyrazol-4-yl)sulfonylamino]methyl]pentanoic acid has a molecular weight of 317.41 g/mol, XLogP of 1.49, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[[(1-propan-2-ylpyrazol-4-yl)sulfonylamino]methyl]pentanoic acid is sourced from PubChem (CID 120660544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).