2-[butan-2-yl-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]amino]acetic acid

C13H17N3O3S — CID 60833899

IUPAC2-[butan-2-yl-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]amino]acetic acid
SMILESCCC(C)N(CC(=O)O)Cc1cc(=O)n2ccsc2n1
InChIInChI=1S/C13H17N3O3S/c1-3-9(2)15(8-12(18)19)7-10-6-11(17)16-4-5-20-13(16)14-10/h4-6,9H,3,7-8H2,1-2H3,(H,18,19)
InChIKeyTWNQZKZRTQGVGA-UHFFFAOYSA-N
MW295.36 g/mol
LogP1.44
Rot. Bonds6

About 2-[butan-2-yl-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]amino]acetic acid

2-[butan-2-yl-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]amino]acetic acid (PubChem CID 60833899) has the molecular formula C13H17N3O3S and a molecular weight of 295.36 g/mol. Its IUPAC name is 2-[butan-2-yl-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]amino]acetic acid.

Molecular Properties

Compound Name2-[butan-2-yl-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]amino]acetic acid
PubChem CID60833899
Molecular FormulaC13H17N3O3S
Molecular Weight295.36 g/mol
Exact Mass295.10
IUPAC Name2-[butan-2-yl-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]amino]acetic acid
SMILESCCC(C)N(CC(=O)O)Cc1cc(=O)n2ccsc2n1
InChIInChI=1S/C13H17N3O3S/c1-3-9(2)15(8-12(18)19)7-10-6-11(17)16-4-5-20-13(16)14-10/h4-6,9H,3,7-8H2,1-2H3,(H,18,19)
InChIKeyTWNQZKZRTQGVGA-UHFFFAOYSA-N
XLogP1.44
TPSA74.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.36
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[butan-2-yl-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]amino]acetic acid?
The IUPAC name of 2-[butan-2-yl-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]amino]acetic acid (CID 60833899) is 2-[butan-2-yl-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]amino]acetic acid.
What is the SMILES notation for 2-[butan-2-yl-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]amino]acetic acid?
The canonical SMILES for 2-[butan-2-yl-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]amino]acetic acid is CCC(C)N(CC(=O)O)Cc1cc(=O)n2ccsc2n1.
What is the InChIKey of 2-[butan-2-yl-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]amino]acetic acid?
The InChIKey is TWNQZKZRTQGVGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O3S/c1-3-9(2)15(8-12(18)19)7-10-6-11(17)16-4-5-20-13(16)14-10/h4-6,9H,3,7-8H2,1-2H3,(H,18,19).
What are the key properties of 2-[butan-2-yl-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]amino]acetic acid?
2-[butan-2-yl-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]amino]acetic acid has a molecular weight of 295.36 g/mol, XLogP of 1.44, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[butan-2-yl-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]amino]acetic acid is sourced from PubChem (CID 60833899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).