4-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl-propan-2-ylamino]butanoic acid

C13H18N4O3S — CID 60834910

IUPAC4-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl-propan-2-ylamino]butanoic acid
SMILESCC(C)N(CCCC(=O)O)Cc1cc(=O)n2ncsc2n1
InChIInChI=1S/C13H18N4O3S/c1-9(2)16(5-3-4-12(19)20)7-10-6-11(18)17-13(15-10)21-8-14-17/h6,8-9H,3-5,7H2,1-2H3,(H,19,20)
InChIKeyGSYUWCPPUBFALR-UHFFFAOYSA-N
MW310.38 g/mol
LogP1.23
Rot. Bonds7

About 4-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl-propan-2-ylamino]butanoic acid

4-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl-propan-2-ylamino]butanoic acid (PubChem CID 60834910) has the molecular formula C13H18N4O3S and a molecular weight of 310.38 g/mol. Its IUPAC name is 4-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl-propan-2-ylamino]butanoic acid.

Molecular Properties

Compound Name4-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl-propan-2-ylamino]butanoic acid
PubChem CID60834910
Molecular FormulaC13H18N4O3S
Molecular Weight310.38 g/mol
Exact Mass310.11
IUPAC Name4-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl-propan-2-ylamino]butanoic acid
SMILESCC(C)N(CCCC(=O)O)Cc1cc(=O)n2ncsc2n1
InChIInChI=1S/C13H18N4O3S/c1-9(2)16(5-3-4-12(19)20)7-10-6-11(18)17-13(15-10)21-8-14-17/h6,8-9H,3-5,7H2,1-2H3,(H,19,20)
InChIKeyGSYUWCPPUBFALR-UHFFFAOYSA-N
XLogP1.23
TPSA87.80 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
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 4-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl-propan-2-ylamino]butanoic acid?
The IUPAC name of 4-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl-propan-2-ylamino]butanoic acid (CID 60834910) is 4-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl-propan-2-ylamino]butanoic acid.
What is the SMILES notation for 4-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl-propan-2-ylamino]butanoic acid?
The canonical SMILES for 4-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl-propan-2-ylamino]butanoic acid is CC(C)N(CCCC(=O)O)Cc1cc(=O)n2ncsc2n1.
What is the InChIKey of 4-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl-propan-2-ylamino]butanoic acid?
The InChIKey is GSYUWCPPUBFALR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O3S/c1-9(2)16(5-3-4-12(19)20)7-10-6-11(18)17-13(15-10)21-8-14-17/h6,8-9H,3-5,7H2,1-2H3,(H,19,20).
What are the key properties of 4-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl-propan-2-ylamino]butanoic acid?
4-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl-propan-2-ylamino]butanoic acid has a molecular weight of 310.38 g/mol, XLogP of 1.23, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl-propan-2-ylamino]butanoic acid is sourced from PubChem (CID 60834910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).