(2S)-2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonylamino]butanoic acid

C9H15N3O4S — CID 42255445

IUPAC(2S)-2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonylamino]butanoic acid
SMILESCC[C@H](NS(=O)(=O)c1c(C)n[nH]c1C)C(=O)O
InChIInChI=1S/C9H15N3O4S/c1-4-7(9(13)14)12-17(15,16)8-5(2)10-11-6(8)3/h7,12H,4H2,1-3H3,(H,10,11)(H,13,14)/t7-/m0/s1
InChIKeyCWCWUTODXYFVQK-ZETCQYMHSA-N
MW261.30 g/mol
LogP0.17
Rot. Bonds5

About (2S)-2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonylamino]butanoic acid

(2S)-2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonylamino]butanoic acid (PubChem CID 42255445) has the molecular formula C9H15N3O4S and a molecular weight of 261.30 g/mol. Its IUPAC name is (2S)-2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonylamino]butanoic acid.

Molecular Properties

Compound Name(2S)-2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonylamino]butanoic acid
PubChem CID42255445
Molecular FormulaC9H15N3O4S
Molecular Weight261.30 g/mol
Exact Mass261.08
IUPAC Name(2S)-2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonylamino]butanoic acid
SMILESCC[C@H](NS(=O)(=O)c1c(C)n[nH]c1C)C(=O)O
InChIInChI=1S/C9H15N3O4S/c1-4-7(9(13)14)12-17(15,16)8-5(2)10-11-6(8)3/h7,12H,4H2,1-3H3,(H,10,11)(H,13,14)/t7-/m0/s1
InChIKeyCWCWUTODXYFVQK-ZETCQYMHSA-N
XLogP0.17
TPSA112.15 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.30
LogP ≤ 50.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonylamino]butanoic acid?
The IUPAC name of (2S)-2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonylamino]butanoic acid (CID 42255445) is (2S)-2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonylamino]butanoic acid.
What is the SMILES notation for (2S)-2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonylamino]butanoic acid?
The canonical SMILES for (2S)-2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonylamino]butanoic acid is CC[C@H](NS(=O)(=O)c1c(C)n[nH]c1C)C(=O)O.
What is the InChIKey of (2S)-2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonylamino]butanoic acid?
The InChIKey is CWCWUTODXYFVQK-ZETCQYMHSA-N. The full InChI is InChI=1S/C9H15N3O4S/c1-4-7(9(13)14)12-17(15,16)8-5(2)10-11-6(8)3/h7,12H,4H2,1-3H3,(H,10,11)(H,13,14)/t7-/m0/s1.
What are the key properties of (2S)-2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonylamino]butanoic acid?
(2S)-2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonylamino]butanoic acid has a molecular weight of 261.30 g/mol, XLogP of 0.17, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonylamino]butanoic acid is sourced from PubChem (CID 42255445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).