2-[2-(cyclopropylsulfonylamino)-1,3-thiazol-4-yl]-3-methylbutanoic acid

C11H16N2O4S2 — CID 138673726

IUPAC2-[2-(cyclopropylsulfonylamino)-1,3-thiazol-4-yl]-3-methylbutanoic acid
SMILESCC(C)C(C(=O)O)c1csc(NS(=O)(=O)C2CC2)n1
InChIInChI=1S/C11H16N2O4S2/c1-6(2)9(10(14)15)8-5-18-11(12-8)13-19(16,17)7-3-4-7/h5-7,9H,3-4H2,1-2H3,(H,12,13)(H,14,15)
InChIKeyKAKCTRDDJXJLMR-UHFFFAOYSA-N
MW304.39 g/mol
LogP1.87
Rot. Bonds6

About 2-[2-(cyclopropylsulfonylamino)-1,3-thiazol-4-yl]-3-methylbutanoic acid

2-[2-(cyclopropylsulfonylamino)-1,3-thiazol-4-yl]-3-methylbutanoic acid (PubChem CID 138673726) has the molecular formula C11H16N2O4S2 and a molecular weight of 304.39 g/mol. Its IUPAC name is 2-[2-(cyclopropylsulfonylamino)-1,3-thiazol-4-yl]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[2-(cyclopropylsulfonylamino)-1,3-thiazol-4-yl]-3-methylbutanoic acid
PubChem CID138673726
Molecular FormulaC11H16N2O4S2
Molecular Weight304.39 g/mol
Exact Mass304.06
IUPAC Name2-[2-(cyclopropylsulfonylamino)-1,3-thiazol-4-yl]-3-methylbutanoic acid
SMILESCC(C)C(C(=O)O)c1csc(NS(=O)(=O)C2CC2)n1
InChIInChI=1S/C11H16N2O4S2/c1-6(2)9(10(14)15)8-5-18-11(12-8)13-19(16,17)7-3-4-7/h5-7,9H,3-4H2,1-2H3,(H,12,13)(H,14,15)
InChIKeyKAKCTRDDJXJLMR-UHFFFAOYSA-N
XLogP1.87
TPSA96.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(cyclopropylsulfonylamino)-1,3-thiazol-4-yl]-3-methylbutanoic acid?
The IUPAC name of 2-[2-(cyclopropylsulfonylamino)-1,3-thiazol-4-yl]-3-methylbutanoic acid (CID 138673726) is 2-[2-(cyclopropylsulfonylamino)-1,3-thiazol-4-yl]-3-methylbutanoic acid.
What is the SMILES notation for 2-[2-(cyclopropylsulfonylamino)-1,3-thiazol-4-yl]-3-methylbutanoic acid?
The canonical SMILES for 2-[2-(cyclopropylsulfonylamino)-1,3-thiazol-4-yl]-3-methylbutanoic acid is CC(C)C(C(=O)O)c1csc(NS(=O)(=O)C2CC2)n1.
What is the InChIKey of 2-[2-(cyclopropylsulfonylamino)-1,3-thiazol-4-yl]-3-methylbutanoic acid?
The InChIKey is KAKCTRDDJXJLMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O4S2/c1-6(2)9(10(14)15)8-5-18-11(12-8)13-19(16,17)7-3-4-7/h5-7,9H,3-4H2,1-2H3,(H,12,13)(H,14,15).
What are the key properties of 2-[2-(cyclopropylsulfonylamino)-1,3-thiazol-4-yl]-3-methylbutanoic acid?
2-[2-(cyclopropylsulfonylamino)-1,3-thiazol-4-yl]-3-methylbutanoic acid has a molecular weight of 304.39 g/mol, XLogP of 1.87, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(cyclopropylsulfonylamino)-1,3-thiazol-4-yl]-3-methylbutanoic acid is sourced from PubChem (CID 138673726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).