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

C13H20N2O4S — CID 65220295

IUPAC2-[[4-(4-methyl-2-oxo-1,3-thiazol-3-yl)butanoylamino]methyl]butanoic acid
SMILESCCC(CNC(=O)CCCn1c(C)csc1=O)C(=O)O
InChIInChI=1S/C13H20N2O4S/c1-3-10(12(17)18)7-14-11(16)5-4-6-15-9(2)8-20-13(15)19/h8,10H,3-7H2,1-2H3,(H,14,16)(H,17,18)
InChIKeyNZOVWMCQSFGBJG-UHFFFAOYSA-N
MW300.38 g/mol
LogP1.23
Rot. Bonds8

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

2-[[4-(4-methyl-2-oxo-1,3-thiazol-3-yl)butanoylamino]methyl]butanoic acid (PubChem CID 65220295) has the molecular formula C13H20N2O4S and a molecular weight of 300.38 g/mol. Its IUPAC name is 2-[[4-(4-methyl-2-oxo-1,3-thiazol-3-yl)butanoylamino]methyl]butanoic acid.

Molecular Properties

Compound Name2-[[4-(4-methyl-2-oxo-1,3-thiazol-3-yl)butanoylamino]methyl]butanoic acid
PubChem CID65220295
Molecular FormulaC13H20N2O4S
Molecular Weight300.38 g/mol
Exact Mass300.11
IUPAC Name2-[[4-(4-methyl-2-oxo-1,3-thiazol-3-yl)butanoylamino]methyl]butanoic acid
SMILESCCC(CNC(=O)CCCn1c(C)csc1=O)C(=O)O
InChIInChI=1S/C13H20N2O4S/c1-3-10(12(17)18)7-14-11(16)5-4-6-15-9(2)8-20-13(15)19/h8,10H,3-7H2,1-2H3,(H,14,16)(H,17,18)
InChIKeyNZOVWMCQSFGBJG-UHFFFAOYSA-N
XLogP1.23
TPSA88.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.38
LogP ≤ 51.23
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]methyl]butanoic acid?
The IUPAC name of 2-[[4-(4-methyl-2-oxo-1,3-thiazol-3-yl)butanoylamino]methyl]butanoic acid (CID 65220295) is 2-[[4-(4-methyl-2-oxo-1,3-thiazol-3-yl)butanoylamino]methyl]butanoic acid.
What is the SMILES notation for 2-[[4-(4-methyl-2-oxo-1,3-thiazol-3-yl)butanoylamino]methyl]butanoic acid?
The canonical SMILES for 2-[[4-(4-methyl-2-oxo-1,3-thiazol-3-yl)butanoylamino]methyl]butanoic acid is CCC(CNC(=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]methyl]butanoic acid?
The InChIKey is NZOVWMCQSFGBJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O4S/c1-3-10(12(17)18)7-14-11(16)5-4-6-15-9(2)8-20-13(15)19/h8,10H,3-7H2,1-2H3,(H,14,16)(H,17,18).
What are the key properties of 2-[[4-(4-methyl-2-oxo-1,3-thiazol-3-yl)butanoylamino]methyl]butanoic acid?
2-[[4-(4-methyl-2-oxo-1,3-thiazol-3-yl)butanoylamino]methyl]butanoic acid has a molecular weight of 300.38 g/mol, XLogP of 1.23, 8 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]methyl]butanoic acid is sourced from PubChem (CID 65220295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).