2-[(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylamino]-3-methylbutanoic acid

C13H18N4O3S — CID 43468547

IUPAC2-[(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylamino]-3-methylbutanoic acid
SMILESCCc1nn2c(=O)cc(CNC(C(=O)O)C(C)C)nc2s1
InChIInChI=1S/C13H18N4O3S/c1-4-9-16-17-10(18)5-8(15-13(17)21-9)6-14-11(7(2)3)12(19)20/h5,7,11,14H,4,6H2,1-3H3,(H,19,20)
InChIKeyZKOYLFLYPKTDLG-UHFFFAOYSA-N
MW310.38 g/mol
LogP0.91
Rot. Bonds6

About 2-[(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylamino]-3-methylbutanoic acid

2-[(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylamino]-3-methylbutanoic acid (PubChem CID 43468547) has the molecular formula C13H18N4O3S and a molecular weight of 310.38 g/mol. Its IUPAC name is 2-[(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylamino]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylamino]-3-methylbutanoic acid
PubChem CID43468547
Molecular FormulaC13H18N4O3S
Molecular Weight310.38 g/mol
Exact Mass310.11
IUPAC Name2-[(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylamino]-3-methylbutanoic acid
SMILESCCc1nn2c(=O)cc(CNC(C(=O)O)C(C)C)nc2s1
InChIInChI=1S/C13H18N4O3S/c1-4-9-16-17-10(18)5-8(15-13(17)21-9)6-14-11(7(2)3)12(19)20/h5,7,11,14H,4,6H2,1-3H3,(H,19,20)
InChIKeyZKOYLFLYPKTDLG-UHFFFAOYSA-N
XLogP0.91
TPSA96.59 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.38
LogP ≤ 50.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylamino]-3-methylbutanoic acid?
The IUPAC name of 2-[(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylamino]-3-methylbutanoic acid (CID 43468547) is 2-[(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylamino]-3-methylbutanoic acid.
What is the SMILES notation for 2-[(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylamino]-3-methylbutanoic acid?
The canonical SMILES for 2-[(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylamino]-3-methylbutanoic acid is CCc1nn2c(=O)cc(CNC(C(=O)O)C(C)C)nc2s1.
What is the InChIKey of 2-[(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylamino]-3-methylbutanoic acid?
The InChIKey is ZKOYLFLYPKTDLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O3S/c1-4-9-16-17-10(18)5-8(15-13(17)21-9)6-14-11(7(2)3)12(19)20/h5,7,11,14H,4,6H2,1-3H3,(H,19,20).
What are the key properties of 2-[(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylamino]-3-methylbutanoic acid?
2-[(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylamino]-3-methylbutanoic acid has a molecular weight of 310.38 g/mol, XLogP of 0.91, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylamino]-3-methylbutanoic acid is sourced from PubChem (CID 43468547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).