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

C10H17N3O4S — CID 42255789

IUPAC(2S)-2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonylamino]-3-methylbutanoic acid
SMILESCc1n[nH]c(C)c1S(=O)(=O)N[C@H](C(=O)O)C(C)C
InChIInChI=1S/C10H17N3O4S/c1-5(2)8(10(14)15)13-18(16,17)9-6(3)11-12-7(9)4/h5,8,13H,1-4H3,(H,11,12)(H,14,15)/t8-/m0/s1
InChIKeyBIGDIODDYAXHGC-QMMMGPOBSA-N
MW275.33 g/mol
LogP0.41
Rot. Bonds5

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

(2S)-2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonylamino]-3-methylbutanoic acid (PubChem CID 42255789) has the molecular formula C10H17N3O4S and a molecular weight of 275.33 g/mol. Its IUPAC name is (2S)-2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonylamino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonylamino]-3-methylbutanoic acid
PubChem CID42255789
Molecular FormulaC10H17N3O4S
Molecular Weight275.33 g/mol
Exact Mass275.09
IUPAC Name(2S)-2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonylamino]-3-methylbutanoic acid
SMILESCc1n[nH]c(C)c1S(=O)(=O)N[C@H](C(=O)O)C(C)C
InChIInChI=1S/C10H17N3O4S/c1-5(2)8(10(14)15)13-18(16,17)9-6(3)11-12-7(9)4/h5,8,13H,1-4H3,(H,11,12)(H,14,15)/t8-/m0/s1
InChIKeyBIGDIODDYAXHGC-QMMMGPOBSA-N
XLogP0.41
TPSA112.15 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.33
LogP ≤ 50.41
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]-3-methylbutanoic acid?
The IUPAC name of (2S)-2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonylamino]-3-methylbutanoic acid (CID 42255789) is (2S)-2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonylamino]-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonylamino]-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonylamino]-3-methylbutanoic acid is Cc1n[nH]c(C)c1S(=O)(=O)N[C@H](C(=O)O)C(C)C.
What is the InChIKey of (2S)-2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonylamino]-3-methylbutanoic acid?
The InChIKey is BIGDIODDYAXHGC-QMMMGPOBSA-N. The full InChI is InChI=1S/C10H17N3O4S/c1-5(2)8(10(14)15)13-18(16,17)9-6(3)11-12-7(9)4/h5,8,13H,1-4H3,(H,11,12)(H,14,15)/t8-/m0/s1.
What are the key properties of (2S)-2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonylamino]-3-methylbutanoic acid?
(2S)-2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonylamino]-3-methylbutanoic acid has a molecular weight of 275.33 g/mol, XLogP of 0.41, 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]-3-methylbutanoic acid is sourced from PubChem (CID 42255789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).