3-methyl-2-[[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonyl)amino]methyl]butanoic acid

C13H15N3O4S — CID 65220305

IUPAC3-methyl-2-[[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonyl)amino]methyl]butanoic acid
SMILESCC(C)C(CNC(=O)c1cnc2sccn2c1=O)C(=O)O
InChIInChI=1S/C13H15N3O4S/c1-7(2)8(12(19)20)5-14-10(17)9-6-15-13-16(11(9)18)3-4-21-13/h3-4,6-8H,5H2,1-2H3,(H,14,17)(H,19,20)
InChIKeyWQBDWNMMSIIDHA-UHFFFAOYSA-N
MW309.35 g/mol
LogP0.84
Rot. Bonds5

About 3-methyl-2-[[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonyl)amino]methyl]butanoic acid

3-methyl-2-[[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonyl)amino]methyl]butanoic acid (PubChem CID 65220305) has the molecular formula C13H15N3O4S and a molecular weight of 309.35 g/mol. Its IUPAC name is 3-methyl-2-[[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonyl)amino]methyl]butanoic acid.

Molecular Properties

Compound Name3-methyl-2-[[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonyl)amino]methyl]butanoic acid
PubChem CID65220305
Molecular FormulaC13H15N3O4S
Molecular Weight309.35 g/mol
Exact Mass309.08
IUPAC Name3-methyl-2-[[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonyl)amino]methyl]butanoic acid
SMILESCC(C)C(CNC(=O)c1cnc2sccn2c1=O)C(=O)O
InChIInChI=1S/C13H15N3O4S/c1-7(2)8(12(19)20)5-14-10(17)9-6-15-13-16(11(9)18)3-4-21-13/h3-4,6-8H,5H2,1-2H3,(H,14,17)(H,19,20)
InChIKeyWQBDWNMMSIIDHA-UHFFFAOYSA-N
XLogP0.84
TPSA100.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.35
LogP ≤ 50.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonyl)amino]methyl]butanoic acid?
The IUPAC name of 3-methyl-2-[[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonyl)amino]methyl]butanoic acid (CID 65220305) is 3-methyl-2-[[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonyl)amino]methyl]butanoic acid.
What is the SMILES notation for 3-methyl-2-[[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonyl)amino]methyl]butanoic acid?
The canonical SMILES for 3-methyl-2-[[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonyl)amino]methyl]butanoic acid is CC(C)C(CNC(=O)c1cnc2sccn2c1=O)C(=O)O.
What is the InChIKey of 3-methyl-2-[[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonyl)amino]methyl]butanoic acid?
The InChIKey is WQBDWNMMSIIDHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O4S/c1-7(2)8(12(19)20)5-14-10(17)9-6-15-13-16(11(9)18)3-4-21-13/h3-4,6-8H,5H2,1-2H3,(H,14,17)(H,19,20).
What are the key properties of 3-methyl-2-[[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonyl)amino]methyl]butanoic acid?
3-methyl-2-[[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonyl)amino]methyl]butanoic acid has a molecular weight of 309.35 g/mol, XLogP of 0.84, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonyl)amino]methyl]butanoic acid is sourced from PubChem (CID 65220305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).