(2S)-3-methyl-2-(1H-pyrazol-5-ylsulfonylamino)butanoic acid

C8H13N3O4S — CID 102690735

IUPAC(2S)-3-methyl-2-(1H-pyrazol-5-ylsulfonylamino)butanoic acid
SMILESCC(C)[C@H](NS(=O)(=O)c1ccn[nH]1)C(=O)O
InChIInChI=1S/C8H13N3O4S/c1-5(2)7(8(12)13)11-16(14,15)6-3-4-9-10-6/h3-5,7,11H,1-2H3,(H,9,10)(H,12,13)/t7-/m0/s1
InChIKeyVMRYLMYTTPLSKZ-ZETCQYMHSA-N
MW247.28 g/mol
LogP-0.20
Rot. Bonds5

About (2S)-3-methyl-2-(1H-pyrazol-5-ylsulfonylamino)butanoic acid

(2S)-3-methyl-2-(1H-pyrazol-5-ylsulfonylamino)butanoic acid (PubChem CID 102690735) has the molecular formula C8H13N3O4S and a molecular weight of 247.28 g/mol. Its IUPAC name is (2S)-3-methyl-2-(1H-pyrazol-5-ylsulfonylamino)butanoic acid.

Molecular Properties

Compound Name(2S)-3-methyl-2-(1H-pyrazol-5-ylsulfonylamino)butanoic acid
PubChem CID102690735
Molecular FormulaC8H13N3O4S
Molecular Weight247.28 g/mol
Exact Mass247.06
IUPAC Name(2S)-3-methyl-2-(1H-pyrazol-5-ylsulfonylamino)butanoic acid
SMILESCC(C)[C@H](NS(=O)(=O)c1ccn[nH]1)C(=O)O
InChIInChI=1S/C8H13N3O4S/c1-5(2)7(8(12)13)11-16(14,15)6-3-4-9-10-6/h3-5,7,11H,1-2H3,(H,9,10)(H,12,13)/t7-/m0/s1
InChIKeyVMRYLMYTTPLSKZ-ZETCQYMHSA-N
XLogP-0.20
TPSA112.15 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.28
LogP ≤ 5-0.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-methyl-2-(1H-pyrazol-5-ylsulfonylamino)butanoic acid?
The IUPAC name of (2S)-3-methyl-2-(1H-pyrazol-5-ylsulfonylamino)butanoic acid (CID 102690735) is (2S)-3-methyl-2-(1H-pyrazol-5-ylsulfonylamino)butanoic acid.
What is the SMILES notation for (2S)-3-methyl-2-(1H-pyrazol-5-ylsulfonylamino)butanoic acid?
The canonical SMILES for (2S)-3-methyl-2-(1H-pyrazol-5-ylsulfonylamino)butanoic acid is CC(C)[C@H](NS(=O)(=O)c1ccn[nH]1)C(=O)O.
What is the InChIKey of (2S)-3-methyl-2-(1H-pyrazol-5-ylsulfonylamino)butanoic acid?
The InChIKey is VMRYLMYTTPLSKZ-ZETCQYMHSA-N. The full InChI is InChI=1S/C8H13N3O4S/c1-5(2)7(8(12)13)11-16(14,15)6-3-4-9-10-6/h3-5,7,11H,1-2H3,(H,9,10)(H,12,13)/t7-/m0/s1.
What are the key properties of (2S)-3-methyl-2-(1H-pyrazol-5-ylsulfonylamino)butanoic acid?
(2S)-3-methyl-2-(1H-pyrazol-5-ylsulfonylamino)butanoic acid has a molecular weight of 247.28 g/mol, XLogP of -0.20, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-methyl-2-(1H-pyrazol-5-ylsulfonylamino)butanoic acid is sourced from PubChem (CID 102690735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).