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

C14H22N2O4S — CID 65215077

IUPAC3-methyl-2-[[4-(4-methyl-2-oxo-1,3-thiazol-3-yl)butanoylamino]methyl]butanoic acid
SMILESCc1csc(=O)n1CCCC(=O)NCC(C(=O)O)C(C)C
InChIInChI=1S/C14H22N2O4S/c1-9(2)11(13(18)19)7-15-12(17)5-4-6-16-10(3)8-21-14(16)20/h8-9,11H,4-7H2,1-3H3,(H,15,17)(H,18,19)
InChIKeyBIZLUSSSUQGTPZ-UHFFFAOYSA-N
MW314.41 g/mol
LogP1.47
Rot. Bonds8

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

3-methyl-2-[[4-(4-methyl-2-oxo-1,3-thiazol-3-yl)butanoylamino]methyl]butanoic acid (PubChem CID 65215077) has the molecular formula C14H22N2O4S and a molecular weight of 314.41 g/mol. Its IUPAC name is 3-methyl-2-[[4-(4-methyl-2-oxo-1,3-thiazol-3-yl)butanoylamino]methyl]butanoic acid.

Molecular Properties

Compound Name3-methyl-2-[[4-(4-methyl-2-oxo-1,3-thiazol-3-yl)butanoylamino]methyl]butanoic acid
PubChem CID65215077
Molecular FormulaC14H22N2O4S
Molecular Weight314.41 g/mol
Exact Mass314.13
IUPAC Name3-methyl-2-[[4-(4-methyl-2-oxo-1,3-thiazol-3-yl)butanoylamino]methyl]butanoic acid
SMILESCc1csc(=O)n1CCCC(=O)NCC(C(=O)O)C(C)C
InChIInChI=1S/C14H22N2O4S/c1-9(2)11(13(18)19)7-15-12(17)5-4-6-16-10(3)8-21-14(16)20/h8-9,11H,4-7H2,1-3H3,(H,15,17)(H,18,19)
InChIKeyBIZLUSSSUQGTPZ-UHFFFAOYSA-N
XLogP1.47
TPSA88.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.41
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[[4-(4-methyl-2-oxo-1,3-thiazol-3-yl)butanoylamino]methyl]butanoic acid?
The IUPAC name of 3-methyl-2-[[4-(4-methyl-2-oxo-1,3-thiazol-3-yl)butanoylamino]methyl]butanoic acid (CID 65215077) is 3-methyl-2-[[4-(4-methyl-2-oxo-1,3-thiazol-3-yl)butanoylamino]methyl]butanoic acid.
What is the SMILES notation for 3-methyl-2-[[4-(4-methyl-2-oxo-1,3-thiazol-3-yl)butanoylamino]methyl]butanoic acid?
The canonical SMILES for 3-methyl-2-[[4-(4-methyl-2-oxo-1,3-thiazol-3-yl)butanoylamino]methyl]butanoic acid is Cc1csc(=O)n1CCCC(=O)NCC(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]methyl]butanoic acid?
The InChIKey is BIZLUSSSUQGTPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O4S/c1-9(2)11(13(18)19)7-15-12(17)5-4-6-16-10(3)8-21-14(16)20/h8-9,11H,4-7H2,1-3H3,(H,15,17)(H,18,19).
What are the key properties of 3-methyl-2-[[4-(4-methyl-2-oxo-1,3-thiazol-3-yl)butanoylamino]methyl]butanoic acid?
3-methyl-2-[[4-(4-methyl-2-oxo-1,3-thiazol-3-yl)butanoylamino]methyl]butanoic acid has a molecular weight of 314.41 g/mol, XLogP of 1.47, 8 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]methyl]butanoic acid is sourced from PubChem (CID 65215077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).