2-[4-(4-methyl-2-oxo-1,3-thiazol-3-yl)butanoylamino]butanoic acid

C12H18N2O4S — CID 43469433

IUPAC2-[4-(4-methyl-2-oxo-1,3-thiazol-3-yl)butanoylamino]butanoic acid
SMILESCCC(NC(=O)CCCn1c(C)csc1=O)C(=O)O
InChIInChI=1S/C12H18N2O4S/c1-3-9(11(16)17)13-10(15)5-4-6-14-8(2)7-19-12(14)18/h7,9H,3-6H2,1-2H3,(H,13,15)(H,16,17)
InChIKeyKQUGGWNXGZKDPU-UHFFFAOYSA-N
MW286.35 g/mol
LogP0.98
Rot. Bonds7

About 2-[4-(4-methyl-2-oxo-1,3-thiazol-3-yl)butanoylamino]butanoic acid

2-[4-(4-methyl-2-oxo-1,3-thiazol-3-yl)butanoylamino]butanoic acid (PubChem CID 43469433) has the molecular formula C12H18N2O4S and a molecular weight of 286.35 g/mol. Its IUPAC name is 2-[4-(4-methyl-2-oxo-1,3-thiazol-3-yl)butanoylamino]butanoic acid.

Molecular Properties

Compound Name2-[4-(4-methyl-2-oxo-1,3-thiazol-3-yl)butanoylamino]butanoic acid
PubChem CID43469433
Molecular FormulaC12H18N2O4S
Molecular Weight286.35 g/mol
Exact Mass286.10
IUPAC Name2-[4-(4-methyl-2-oxo-1,3-thiazol-3-yl)butanoylamino]butanoic acid
SMILESCCC(NC(=O)CCCn1c(C)csc1=O)C(=O)O
InChIInChI=1S/C12H18N2O4S/c1-3-9(11(16)17)13-10(15)5-4-6-14-8(2)7-19-12(14)18/h7,9H,3-6H2,1-2H3,(H,13,15)(H,16,17)
InChIKeyKQUGGWNXGZKDPU-UHFFFAOYSA-N
XLogP0.98
TPSA88.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.35
LogP ≤ 50.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-methyl-2-oxo-1,3-thiazol-3-yl)butanoylamino]butanoic acid?
The IUPAC name of 2-[4-(4-methyl-2-oxo-1,3-thiazol-3-yl)butanoylamino]butanoic acid (CID 43469433) is 2-[4-(4-methyl-2-oxo-1,3-thiazol-3-yl)butanoylamino]butanoic acid.
What is the SMILES notation for 2-[4-(4-methyl-2-oxo-1,3-thiazol-3-yl)butanoylamino]butanoic acid?
The canonical SMILES for 2-[4-(4-methyl-2-oxo-1,3-thiazol-3-yl)butanoylamino]butanoic acid is CCC(NC(=O)CCCn1c(C)csc1=O)C(=O)O.
What is the InChIKey of 2-[4-(4-methyl-2-oxo-1,3-thiazol-3-yl)butanoylamino]butanoic acid?
The InChIKey is KQUGGWNXGZKDPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O4S/c1-3-9(11(16)17)13-10(15)5-4-6-14-8(2)7-19-12(14)18/h7,9H,3-6H2,1-2H3,(H,13,15)(H,16,17).
What are the key properties of 2-[4-(4-methyl-2-oxo-1,3-thiazol-3-yl)butanoylamino]butanoic acid?
2-[4-(4-methyl-2-oxo-1,3-thiazol-3-yl)butanoylamino]butanoic acid has a molecular weight of 286.35 g/mol, XLogP of 0.98, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-methyl-2-oxo-1,3-thiazol-3-yl)butanoylamino]butanoic acid is sourced from PubChem (CID 43469433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).