(2R)-2-[(1-methylpyrazol-4-yl)sulfonylamino]-4-methylsulfanylbutanoic acid

C9H15N3O4S2 — CID 104906654

IUPAC(2R)-2-[(1-methylpyrazol-4-yl)sulfonylamino]-4-methylsulfanylbutanoic acid
SMILESCSCC[C@@H](NS(=O)(=O)c1cnn(C)c1)C(=O)O
InChIInChI=1S/C9H15N3O4S2/c1-12-6-7(5-10-12)18(15,16)11-8(9(13)14)3-4-17-2/h5-6,8,11H,3-4H2,1-2H3,(H,13,14)/t8-/m1/s1
InChIKeyXLLLKHQNFSSOQV-MRVPVSSYSA-N
MW293.37 g/mol
LogP-0.10
Rot. Bonds7

About (2R)-2-[(1-methylpyrazol-4-yl)sulfonylamino]-4-methylsulfanylbutanoic acid

(2R)-2-[(1-methylpyrazol-4-yl)sulfonylamino]-4-methylsulfanylbutanoic acid (PubChem CID 104906654) has the molecular formula C9H15N3O4S2 and a molecular weight of 293.37 g/mol. Its IUPAC name is (2R)-2-[(1-methylpyrazol-4-yl)sulfonylamino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name(2R)-2-[(1-methylpyrazol-4-yl)sulfonylamino]-4-methylsulfanylbutanoic acid
PubChem CID104906654
Molecular FormulaC9H15N3O4S2
Molecular Weight293.37 g/mol
Exact Mass293.05
IUPAC Name(2R)-2-[(1-methylpyrazol-4-yl)sulfonylamino]-4-methylsulfanylbutanoic acid
SMILESCSCC[C@@H](NS(=O)(=O)c1cnn(C)c1)C(=O)O
InChIInChI=1S/C9H15N3O4S2/c1-12-6-7(5-10-12)18(15,16)11-8(9(13)14)3-4-17-2/h5-6,8,11H,3-4H2,1-2H3,(H,13,14)/t8-/m1/s1
InChIKeyXLLLKHQNFSSOQV-MRVPVSSYSA-N
XLogP-0.10
TPSA101.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.37
LogP ≤ 5-0.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(1-methylpyrazol-4-yl)sulfonylamino]-4-methylsulfanylbutanoic acid?
The IUPAC name of (2R)-2-[(1-methylpyrazol-4-yl)sulfonylamino]-4-methylsulfanylbutanoic acid (CID 104906654) is (2R)-2-[(1-methylpyrazol-4-yl)sulfonylamino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for (2R)-2-[(1-methylpyrazol-4-yl)sulfonylamino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for (2R)-2-[(1-methylpyrazol-4-yl)sulfonylamino]-4-methylsulfanylbutanoic acid is CSCC[C@@H](NS(=O)(=O)c1cnn(C)c1)C(=O)O.
What is the InChIKey of (2R)-2-[(1-methylpyrazol-4-yl)sulfonylamino]-4-methylsulfanylbutanoic acid?
The InChIKey is XLLLKHQNFSSOQV-MRVPVSSYSA-N. The full InChI is InChI=1S/C9H15N3O4S2/c1-12-6-7(5-10-12)18(15,16)11-8(9(13)14)3-4-17-2/h5-6,8,11H,3-4H2,1-2H3,(H,13,14)/t8-/m1/s1.
What are the key properties of (2R)-2-[(1-methylpyrazol-4-yl)sulfonylamino]-4-methylsulfanylbutanoic acid?
(2R)-2-[(1-methylpyrazol-4-yl)sulfonylamino]-4-methylsulfanylbutanoic acid has a molecular weight of 293.37 g/mol, XLogP of -0.10, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(1-methylpyrazol-4-yl)sulfonylamino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 104906654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).