(2S)-4-methoxy-4-oxo-2-(1H-pyrazol-4-ylsulfonylamino)butanoic acid

C8H11N3O6S — CID 55136441

IUPAC(2S)-4-methoxy-4-oxo-2-(1H-pyrazol-4-ylsulfonylamino)butanoic acid
SMILESCOC(=O)C[C@H](NS(=O)(=O)c1cn[nH]c1)C(=O)O
InChIInChI=1S/C8H11N3O6S/c1-17-7(12)2-6(8(13)14)11-18(15,16)5-3-9-10-4-5/h3-4,6,11H,2H2,1H3,(H,9,10)(H,13,14)/t6-/m0/s1
InChIKeyUSNNSSBGIJPYOV-LURJTMIESA-N
MW277.26 g/mol
LogP-1.30
Rot. Bonds6

About (2S)-4-methoxy-4-oxo-2-(1H-pyrazol-4-ylsulfonylamino)butanoic acid

(2S)-4-methoxy-4-oxo-2-(1H-pyrazol-4-ylsulfonylamino)butanoic acid (PubChem CID 55136441) has the molecular formula C8H11N3O6S and a molecular weight of 277.26 g/mol. Its IUPAC name is (2S)-4-methoxy-4-oxo-2-(1H-pyrazol-4-ylsulfonylamino)butanoic acid.

Molecular Properties

Compound Name(2S)-4-methoxy-4-oxo-2-(1H-pyrazol-4-ylsulfonylamino)butanoic acid
PubChem CID55136441
Molecular FormulaC8H11N3O6S
Molecular Weight277.26 g/mol
Exact Mass277.04
IUPAC Name(2S)-4-methoxy-4-oxo-2-(1H-pyrazol-4-ylsulfonylamino)butanoic acid
SMILESCOC(=O)C[C@H](NS(=O)(=O)c1cn[nH]c1)C(=O)O
InChIInChI=1S/C8H11N3O6S/c1-17-7(12)2-6(8(13)14)11-18(15,16)5-3-9-10-4-5/h3-4,6,11H,2H2,1H3,(H,9,10)(H,13,14)/t6-/m0/s1
InChIKeyUSNNSSBGIJPYOV-LURJTMIESA-N
XLogP-1.30
TPSA138.45 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.26
LogP ≤ 5-1.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

5-methoxy-5-oxo-2-(1H-pyrazol-4-ylsulfonylamino)pentanoic acid
CID 82786695
4-methoxy-2-(1H-pyrazol-4-ylsulfonylamino)butanoic acid
CID 55075853
(2S)-3-methyl-2-(1H-pyrazol-4-ylsulfonylamino)butanoic acid
CID 61138000
(2S)-3-phenyl-2-(1H-pyrazol-4-ylsulfonylamino)propanoic acid
CID 61136519
3-(1H-imidazol-5-yl)-2-(1H-pyrazol-4-ylsulfonylamino)propanoic acid
CID 54937478
methyl (2S)-2-(1H-pyrazol-4-ylsulfonylamino)propanoate
CID 61275343
(2S)-2-[(3-bromo-4-chlorophenyl)sulfonylamino]-4-methoxy-4-oxobutanoic acid
CID 106605388
3-[(1H-pyrazol-4-ylsulfonylamino)methyl]pentanoic acid
CID 81066688
(2S)-2-[(2,5-dibromothiophen-3-yl)sulfonylamino]-4-methoxy-4-oxobutanoic acid
CID 61141773
N-(1-methylsulfanylbutan-2-yl)-1H-pyrazole-4-sulfonamide
CID 115899543
N-(1-chloro-3-methylbutan-2-yl)-1H-pyrazole-4-sulfonamide
CID 79267207
N'-hydroxy-3-(1H-pyrazol-4-ylsulfonylamino)pentanimidamide
CID 76947951

Frequently Asked Questions

What is the IUPAC name of (2S)-4-methoxy-4-oxo-2-(1H-pyrazol-4-ylsulfonylamino)butanoic acid?
The IUPAC name of (2S)-4-methoxy-4-oxo-2-(1H-pyrazol-4-ylsulfonylamino)butanoic acid (CID 55136441) is (2S)-4-methoxy-4-oxo-2-(1H-pyrazol-4-ylsulfonylamino)butanoic acid.
What is the SMILES notation for (2S)-4-methoxy-4-oxo-2-(1H-pyrazol-4-ylsulfonylamino)butanoic acid?
The canonical SMILES for (2S)-4-methoxy-4-oxo-2-(1H-pyrazol-4-ylsulfonylamino)butanoic acid is COC(=O)C[C@H](NS(=O)(=O)c1cn[nH]c1)C(=O)O.
What is the InChIKey of (2S)-4-methoxy-4-oxo-2-(1H-pyrazol-4-ylsulfonylamino)butanoic acid?
The InChIKey is USNNSSBGIJPYOV-LURJTMIESA-N. The full InChI is InChI=1S/C8H11N3O6S/c1-17-7(12)2-6(8(13)14)11-18(15,16)5-3-9-10-4-5/h3-4,6,11H,2H2,1H3,(H,9,10)(H,13,14)/t6-/m0/s1.
What are the key properties of (2S)-4-methoxy-4-oxo-2-(1H-pyrazol-4-ylsulfonylamino)butanoic acid?
(2S)-4-methoxy-4-oxo-2-(1H-pyrazol-4-ylsulfonylamino)butanoic acid has a molecular weight of 277.26 g/mol, XLogP of -1.30, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-methoxy-4-oxo-2-(1H-pyrazol-4-ylsulfonylamino)butanoic acid is sourced from PubChem (CID 55136441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).