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

C13H20N2O4S — CID 43354048

IUPAC3-methyl-2-[4-(4-methyl-2-oxo-1,3-thiazol-3-yl)butanoylamino]butanoic acid
SMILESCc1csc(=O)n1CCCC(=O)NC(C(=O)O)C(C)C
InChIInChI=1S/C13H20N2O4S/c1-8(2)11(12(17)18)14-10(16)5-4-6-15-9(3)7-20-13(15)19/h7-8,11H,4-6H2,1-3H3,(H,14,16)(H,17,18)
InChIKeyTZLMKSIMRKNWOU-UHFFFAOYSA-N
MW300.38 g/mol
LogP1.22
Rot. Bonds7

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

3-methyl-2-[4-(4-methyl-2-oxo-1,3-thiazol-3-yl)butanoylamino]butanoic acid (PubChem CID 43354048) has the molecular formula C13H20N2O4S and a molecular weight of 300.38 g/mol. Its IUPAC name is 3-methyl-2-[4-(4-methyl-2-oxo-1,3-thiazol-3-yl)butanoylamino]butanoic acid.

Molecular Properties

Compound Name3-methyl-2-[4-(4-methyl-2-oxo-1,3-thiazol-3-yl)butanoylamino]butanoic acid
PubChem CID43354048
Molecular FormulaC13H20N2O4S
Molecular Weight300.38 g/mol
Exact Mass300.11
IUPAC Name3-methyl-2-[4-(4-methyl-2-oxo-1,3-thiazol-3-yl)butanoylamino]butanoic acid
SMILESCc1csc(=O)n1CCCC(=O)NC(C(=O)O)C(C)C
InChIInChI=1S/C13H20N2O4S/c1-8(2)11(12(17)18)14-10(16)5-4-6-15-9(3)7-20-13(15)19/h7-8,11H,4-6H2,1-3H3,(H,14,16)(H,17,18)
InChIKeyTZLMKSIMRKNWOU-UHFFFAOYSA-N
XLogP1.22
TPSA88.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.38
LogP ≤ 51.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

Methyl 2-[4-(4-methyl-2-oxo-1,3-thiazol-3-yl)butanoylamino]acetate
CID 37835217
4-Methyl-2-[[2-(4-methyl-2-oxo-1,3-thiazol-3-yl)acetyl]amino]pentanoic acid
CID 43170166
3-Methyl-2-[4-(4-methyl-2-oxo-1,3-thiazol-3-yl)butanoylamino]pentanoic acid
CID 43171222
4-Methyl-2-[4-(4-methyl-2-oxo-1,3-thiazol-3-yl)butanoylamino]pentanoic acid
CID 43353316
2-[4-(4-Methyl-2-oxo-1,3-thiazol-3-yl)butanoylamino]-4-methylsulfanylbutanoic acid
CID 43353475
2-[[2-(4-Methyl-2-oxo-1,3-thiazol-3-yl)acetyl]amino]-4-methylsulfanylbutanoic acid
CID 43353481
3-Hydroxy-2-[4-(4-methyl-2-oxo-1,3-thiazol-3-yl)butanoylamino]butanoic acid
CID 43353737
3-Methyl-2-[[2-(4-methyl-2-oxo-1,3-thiazol-3-yl)acetyl]amino]butanoic acid
CID 43354053
2-[4-(4-Methyl-2-oxo-1,3-thiazol-3-yl)butanoylamino]acetic acid
CID 43354497
3-[4-(4-Methyl-2-oxo-1,3-thiazol-3-yl)butanoylamino]propanoic acid
CID 43354844
4-[4-(4-Methyl-2-oxo-1,3-thiazol-3-yl)butanoylamino]butanoic acid
CID 43355099
4-[[2-(4-Methyl-2-oxo-1,3-thiazol-3-yl)acetyl]amino]butanoic acid
CID 43355104

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[4-(4-methyl-2-oxo-1,3-thiazol-3-yl)butanoylamino]butanoic acid?
The IUPAC name of 3-methyl-2-[4-(4-methyl-2-oxo-1,3-thiazol-3-yl)butanoylamino]butanoic acid (CID 43354048) is 3-methyl-2-[4-(4-methyl-2-oxo-1,3-thiazol-3-yl)butanoylamino]butanoic acid.
What is the SMILES notation for 3-methyl-2-[4-(4-methyl-2-oxo-1,3-thiazol-3-yl)butanoylamino]butanoic acid?
The canonical SMILES for 3-methyl-2-[4-(4-methyl-2-oxo-1,3-thiazol-3-yl)butanoylamino]butanoic acid is Cc1csc(=O)n1CCCC(=O)NC(C(=O)O)C(C)C.
What is the InChIKey of 3-methyl-2-[4-(4-methyl-2-oxo-1,3-thiazol-3-yl)butanoylamino]butanoic acid?
The InChIKey is TZLMKSIMRKNWOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O4S/c1-8(2)11(12(17)18)14-10(16)5-4-6-15-9(3)7-20-13(15)19/h7-8,11H,4-6H2,1-3H3,(H,14,16)(H,17,18).
What are the key properties of 3-methyl-2-[4-(4-methyl-2-oxo-1,3-thiazol-3-yl)butanoylamino]butanoic acid?
3-methyl-2-[4-(4-methyl-2-oxo-1,3-thiazol-3-yl)butanoylamino]butanoic acid has a molecular weight of 300.38 g/mol, XLogP of 1.22, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[4-(4-methyl-2-oxo-1,3-thiazol-3-yl)butanoylamino]butanoic acid is sourced from PubChem (CID 43354048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).