3-methyl-2-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylamino]butanoic acid

C12H15N3O3S — CID 43468424

IUPAC3-methyl-2-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylamino]butanoic acid
SMILESCC(C)C(NCc1cc(=O)n2ccsc2n1)C(=O)O
InChIInChI=1S/C12H15N3O3S/c1-7(2)10(11(17)18)13-6-8-5-9(16)15-3-4-19-12(15)14-8/h3-5,7,10,13H,6H2,1-2H3,(H,17,18)
InChIKeyNXWYRQLNXVOVAA-UHFFFAOYSA-N
MW281.34 g/mol
LogP0.95
Rot. Bonds5

About 3-methyl-2-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylamino]butanoic acid

3-methyl-2-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylamino]butanoic acid (PubChem CID 43468424) has the molecular formula C12H15N3O3S and a molecular weight of 281.34 g/mol. Its IUPAC name is 3-methyl-2-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylamino]butanoic acid.

Molecular Properties

Compound Name3-methyl-2-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylamino]butanoic acid
PubChem CID43468424
Molecular FormulaC12H15N3O3S
Molecular Weight281.34 g/mol
Exact Mass281.08
IUPAC Name3-methyl-2-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylamino]butanoic acid
SMILESCC(C)C(NCc1cc(=O)n2ccsc2n1)C(=O)O
InChIInChI=1S/C12H15N3O3S/c1-7(2)10(11(17)18)13-6-8-5-9(16)15-3-4-19-12(15)14-8/h3-5,7,10,13H,6H2,1-2H3,(H,17,18)
InChIKeyNXWYRQLNXVOVAA-UHFFFAOYSA-N
XLogP0.95
TPSA83.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.34
LogP ≤ 50.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3,3,3-Trifluoro-2-methyl-2-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylamino]propanoic acid
CID 79791587
3-Methyl-2-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonyl)amino]butanoic acid
CID 43170391
2-[(5-Oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylamino]acetic acid
CID 43466030
3-[(5-Oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylamino]propanoic acid
CID 43466549
2-[(3-Methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylamino]propanoic acid
CID 43467041
2-[(5-Oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylamino]propanoic acid
CID 43467107
3-Methyl-2-[(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylamino]butanoic acid
CID 43468484
3-Methyl-2-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylamino]butanoic acid
CID 43468743
4-[(5-Oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylamino]butanoic acid
CID 43473529
2-Methyl-2-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylamino]pentanoic acid
CID 43619713
2-Methyl-2-[(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylamino]pentanoic acid
CID 43619871
2-[(5-Oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylamino]pentanoic acid
CID 43631798

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylamino]butanoic acid?
The IUPAC name of 3-methyl-2-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylamino]butanoic acid (CID 43468424) is 3-methyl-2-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylamino]butanoic acid.
What is the SMILES notation for 3-methyl-2-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylamino]butanoic acid?
The canonical SMILES for 3-methyl-2-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylamino]butanoic acid is CC(C)C(NCc1cc(=O)n2ccsc2n1)C(=O)O.
What is the InChIKey of 3-methyl-2-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylamino]butanoic acid?
The InChIKey is NXWYRQLNXVOVAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O3S/c1-7(2)10(11(17)18)13-6-8-5-9(16)15-3-4-19-12(15)14-8/h3-5,7,10,13H,6H2,1-2H3,(H,17,18).
What are the key properties of 3-methyl-2-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylamino]butanoic acid?
3-methyl-2-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylamino]butanoic acid has a molecular weight of 281.34 g/mol, XLogP of 0.95, 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]pyrimidin-7-yl)methylamino]butanoic acid is sourced from PubChem (CID 43468424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).