3-[tert-butyl-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl]amino]propanoic acid

C13H18N4O3S — CID 60833050

IUPAC3-[tert-butyl-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl]amino]propanoic acid
SMILESCC(C)(C)N(CCC(=O)O)Cc1cc(=O)n2ncsc2n1
InChIInChI=1S/C13H18N4O3S/c1-13(2,3)16(5-4-11(19)20)7-9-6-10(18)17-12(15-9)21-8-14-17/h6,8H,4-5,7H2,1-3H3,(H,19,20)
InChIKeyGYTOBWVTMTWNQV-UHFFFAOYSA-N
MW310.38 g/mol
LogP1.23
Rot. Bonds5

About 3-[tert-butyl-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl]amino]propanoic acid

3-[tert-butyl-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl]amino]propanoic acid (PubChem CID 60833050) has the molecular formula C13H18N4O3S and a molecular weight of 310.38 g/mol. Its IUPAC name is 3-[tert-butyl-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[tert-butyl-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl]amino]propanoic acid
PubChem CID60833050
Molecular FormulaC13H18N4O3S
Molecular Weight310.38 g/mol
Exact Mass310.11
IUPAC Name3-[tert-butyl-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl]amino]propanoic acid
SMILESCC(C)(C)N(CCC(=O)O)Cc1cc(=O)n2ncsc2n1
InChIInChI=1S/C13H18N4O3S/c1-13(2,3)16(5-4-11(19)20)7-9-6-10(18)17-12(15-9)21-8-14-17/h6,8H,4-5,7H2,1-3H3,(H,19,20)
InChIKeyGYTOBWVTMTWNQV-UHFFFAOYSA-N
XLogP1.23
TPSA87.80 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.38
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[tert-butyl-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl]amino]propanoic acid?
The IUPAC name of 3-[tert-butyl-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl]amino]propanoic acid (CID 60833050) is 3-[tert-butyl-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl]amino]propanoic acid.
What is the SMILES notation for 3-[tert-butyl-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl]amino]propanoic acid?
The canonical SMILES for 3-[tert-butyl-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl]amino]propanoic acid is CC(C)(C)N(CCC(=O)O)Cc1cc(=O)n2ncsc2n1.
What is the InChIKey of 3-[tert-butyl-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl]amino]propanoic acid?
The InChIKey is GYTOBWVTMTWNQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O3S/c1-13(2,3)16(5-4-11(19)20)7-9-6-10(18)17-12(15-9)21-8-14-17/h6,8H,4-5,7H2,1-3H3,(H,19,20).
What are the key properties of 3-[tert-butyl-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl]amino]propanoic acid?
3-[tert-butyl-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl]amino]propanoic acid has a molecular weight of 310.38 g/mol, XLogP of 1.23, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[tert-butyl-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl]amino]propanoic acid is sourced from PubChem (CID 60833050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).