(2S)-4-hydroxy-2-[(1-methylpyrazol-4-yl)sulfonylamino]butanoic acid

C8H13N3O5S — CID 104935052

IUPAC(2S)-4-hydroxy-2-[(1-methylpyrazol-4-yl)sulfonylamino]butanoic acid
SMILESCn1cc(S(=O)(=O)N[C@@H](CCO)C(=O)O)cn1
InChIInChI=1S/C8H13N3O5S/c1-11-5-6(4-9-11)17(15,16)10-7(2-3-12)8(13)14/h4-5,7,10,12H,2-3H2,1H3,(H,13,14)/t7-/m0/s1
InChIKeyNPTVIOPTJSJRAQ-ZETCQYMHSA-N
MW263.27 g/mol
LogP-1.47
Rot. Bonds6

About (2S)-4-hydroxy-2-[(1-methylpyrazol-4-yl)sulfonylamino]butanoic acid

(2S)-4-hydroxy-2-[(1-methylpyrazol-4-yl)sulfonylamino]butanoic acid (PubChem CID 104935052) has the molecular formula C8H13N3O5S and a molecular weight of 263.27 g/mol. Its IUPAC name is (2S)-4-hydroxy-2-[(1-methylpyrazol-4-yl)sulfonylamino]butanoic acid.

Molecular Properties

Compound Name(2S)-4-hydroxy-2-[(1-methylpyrazol-4-yl)sulfonylamino]butanoic acid
PubChem CID104935052
Molecular FormulaC8H13N3O5S
Molecular Weight263.27 g/mol
Exact Mass263.06
IUPAC Name(2S)-4-hydroxy-2-[(1-methylpyrazol-4-yl)sulfonylamino]butanoic acid
SMILESCn1cc(S(=O)(=O)N[C@@H](CCO)C(=O)O)cn1
InChIInChI=1S/C8H13N3O5S/c1-11-5-6(4-9-11)17(15,16)10-7(2-3-12)8(13)14/h4-5,7,10,12H,2-3H2,1H3,(H,13,14)/t7-/m0/s1
InChIKeyNPTVIOPTJSJRAQ-ZETCQYMHSA-N
XLogP-1.47
TPSA121.52 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.27
LogP ≤ 5-1.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-2-[(1-methylpyrazol-4-yl)sulfonylamino]butanedioic acid
CID 113226185
4-methyl-2-[(1-methylpyrazol-4-yl)sulfonylamino]pentanoic acid
CID 43172812
(2S)-4-methyl-2-[(1-methylpyrazol-4-yl)sulfonylamino]pentanoic acid
CID 61154150
(2R)-4-hydroxy-2-[(1-methylpyrrol-3-yl)sulfonylamino]butanoic acid
CID 107824095
2-[[2-[(1-methylpyrazol-4-yl)sulfonylamino]acetyl]amino]propanoic acid
CID 119348503
(2S)-4-hydroxy-2-[(4-methylsulfonylphenyl)sulfonylamino]butanoic acid
CID 104934935
2-[(3,5-dimethylphenyl)sulfonylamino]-4-hydroxybutanoic acid
CID 61244974
(2S)-3-methyl-2-[2-[(1-methylpyrazol-4-yl)sulfonylamino]propanoylamino]butanoic acid
CID 119359838
(2R)-2-[(4-tert-butylphenyl)sulfonylamino]-4-hydroxybutanoic acid
CID 104933793
N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-1-methylpyrazole-4-sulfonamide
CID 103861135
2-[methyl-[2-[(1-methylpyrazol-4-yl)sulfonylamino]propanoyl]amino]acetic acid
CID 119346265
N,N-dimethyl-2-[(1-methylpyrazol-4-yl)sulfonylamino]propanamide
CID 47034944

Frequently Asked Questions

What is the IUPAC name of (2S)-4-hydroxy-2-[(1-methylpyrazol-4-yl)sulfonylamino]butanoic acid?
The IUPAC name of (2S)-4-hydroxy-2-[(1-methylpyrazol-4-yl)sulfonylamino]butanoic acid (CID 104935052) is (2S)-4-hydroxy-2-[(1-methylpyrazol-4-yl)sulfonylamino]butanoic acid.
What is the SMILES notation for (2S)-4-hydroxy-2-[(1-methylpyrazol-4-yl)sulfonylamino]butanoic acid?
The canonical SMILES for (2S)-4-hydroxy-2-[(1-methylpyrazol-4-yl)sulfonylamino]butanoic acid is Cn1cc(S(=O)(=O)N[C@@H](CCO)C(=O)O)cn1.
What is the InChIKey of (2S)-4-hydroxy-2-[(1-methylpyrazol-4-yl)sulfonylamino]butanoic acid?
The InChIKey is NPTVIOPTJSJRAQ-ZETCQYMHSA-N. The full InChI is InChI=1S/C8H13N3O5S/c1-11-5-6(4-9-11)17(15,16)10-7(2-3-12)8(13)14/h4-5,7,10,12H,2-3H2,1H3,(H,13,14)/t7-/m0/s1.
What are the key properties of (2S)-4-hydroxy-2-[(1-methylpyrazol-4-yl)sulfonylamino]butanoic acid?
(2S)-4-hydroxy-2-[(1-methylpyrazol-4-yl)sulfonylamino]butanoic acid has a molecular weight of 263.27 g/mol, XLogP of -1.47, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-hydroxy-2-[(1-methylpyrazol-4-yl)sulfonylamino]butanoic acid is sourced from PubChem (CID 104935052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).