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

C13H17N3O4S — CID 43356480

IUPAC3-methyl-2-[(5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonyl)amino]pentanoic acid
SMILESCCC(C)C(NC(=O)c1cnc2n(c1=O)CCS2)C(=O)O
InChIInChI=1S/C13H17N3O4S/c1-3-7(2)9(12(19)20)15-10(17)8-6-14-13-16(11(8)18)4-5-21-13/h6-7,9H,3-5H2,1-2H3,(H,15,17)(H,19,20)
InChIKeyVWRGLUXSNPBAOL-UHFFFAOYSA-N
MW311.36 g/mol
LogP0.58
Rot. Bonds5

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

3-methyl-2-[(5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonyl)amino]pentanoic acid (PubChem CID 43356480) has the molecular formula C13H17N3O4S and a molecular weight of 311.36 g/mol. Its IUPAC name is 3-methyl-2-[(5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonyl)amino]pentanoic acid.

Molecular Properties

Compound Name3-methyl-2-[(5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonyl)amino]pentanoic acid
PubChem CID43356480
Molecular FormulaC13H17N3O4S
Molecular Weight311.36 g/mol
Exact Mass311.09
IUPAC Name3-methyl-2-[(5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonyl)amino]pentanoic acid
SMILESCCC(C)C(NC(=O)c1cnc2n(c1=O)CCS2)C(=O)O
InChIInChI=1S/C13H17N3O4S/c1-3-7(2)9(12(19)20)15-10(17)8-6-14-13-16(11(8)18)4-5-21-13/h6-7,9H,3-5H2,1-2H3,(H,15,17)(H,19,20)
InChIKeyVWRGLUXSNPBAOL-UHFFFAOYSA-N
XLogP0.58
TPSA101.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.36
LogP ≤ 50.58
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-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonyl)amino]pentanoic acid?
The IUPAC name of 3-methyl-2-[(5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonyl)amino]pentanoic acid (CID 43356480) is 3-methyl-2-[(5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonyl)amino]pentanoic acid.
What is the SMILES notation for 3-methyl-2-[(5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonyl)amino]pentanoic acid?
The canonical SMILES for 3-methyl-2-[(5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonyl)amino]pentanoic acid is CCC(C)C(NC(=O)c1cnc2n(c1=O)CCS2)C(=O)O.
What is the InChIKey of 3-methyl-2-[(5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonyl)amino]pentanoic acid?
The InChIKey is VWRGLUXSNPBAOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O4S/c1-3-7(2)9(12(19)20)15-10(17)8-6-14-13-16(11(8)18)4-5-21-13/h6-7,9H,3-5H2,1-2H3,(H,15,17)(H,19,20).
What are the key properties of 3-methyl-2-[(5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonyl)amino]pentanoic acid?
3-methyl-2-[(5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonyl)amino]pentanoic acid has a molecular weight of 311.36 g/mol, XLogP of 0.58, 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-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonyl)amino]pentanoic acid is sourced from PubChem (CID 43356480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).