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

C10H12N4O3S — CID 43467167

IUPAC2-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methylamino]propanoic acid
SMILESCc1cc(=O)n2nc(CNC(C)C(=O)O)sc2n1
InChIInChI=1S/C10H12N4O3S/c1-5-3-8(15)14-10(12-5)18-7(13-14)4-11-6(2)9(16)17/h3,6,11H,4H2,1-2H3,(H,16,17)
InChIKeyWCHPBCPTEXZLIE-UHFFFAOYSA-N
MW268.30 g/mol
LogP0.02
Rot. Bonds4

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

2-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methylamino]propanoic acid (PubChem CID 43467167) has the molecular formula C10H12N4O3S and a molecular weight of 268.30 g/mol. Its IUPAC name is 2-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methylamino]propanoic acid.

Molecular Properties

Compound Name2-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methylamino]propanoic acid
PubChem CID43467167
Molecular FormulaC10H12N4O3S
Molecular Weight268.30 g/mol
Exact Mass268.06
IUPAC Name2-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methylamino]propanoic acid
SMILESCc1cc(=O)n2nc(CNC(C)C(=O)O)sc2n1
InChIInChI=1S/C10H12N4O3S/c1-5-3-8(15)14-10(12-5)18-7(13-14)4-11-6(2)9(16)17/h3,6,11H,4H2,1-2H3,(H,16,17)
InChIKeyWCHPBCPTEXZLIE-UHFFFAOYSA-N
XLogP0.02
TPSA96.59 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.30
LogP ≤ 50.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methylamino]propanoic acid with MolForge

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Related Compounds

L-Cysteine, S-(7-methyl-5-oxo-5H-1,3,4-thiadiazolo(3,2-a)pyrimidin-2-yl)-
CID 156355
Glycine, N-(7-methyl-5-oxo-5h-1,3,4-thiadiazolo(3,2-a)pyrimidin-2-yl)-
CID 179110
2-Amino-3-[(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]propanoic acid
CID 43385564
2-Amino-3-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methylsulfanyl]propanoic acid
CID 43440625
2-[Methyl-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl]amino]acetic acid
CID 43442327
2-[(2-Ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl-methylamino]acetic acid
CID 43442497
2-[(2-Ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylamino]acetic acid
CID 43465912
2-[(7-Methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methylamino]acetic acid
CID 43466085
3-[(2-Ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylamino]propanoic acid
CID 43466432
3-[(7-Methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methylamino]propanoic acid
CID 43466604
2-[(5-Oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylamino]propanoic acid
CID 43466799
2-[(2-Ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylamino]propanoic acid
CID 43466979

Frequently Asked Questions

What is the IUPAC name of 2-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methylamino]propanoic acid?
The IUPAC name of 2-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methylamino]propanoic acid (CID 43467167) is 2-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methylamino]propanoic acid.
What is the SMILES notation for 2-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methylamino]propanoic acid?
The canonical SMILES for 2-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methylamino]propanoic acid is Cc1cc(=O)n2nc(CNC(C)C(=O)O)sc2n1.
What is the InChIKey of 2-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methylamino]propanoic acid?
The InChIKey is WCHPBCPTEXZLIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N4O3S/c1-5-3-8(15)14-10(12-5)18-7(13-14)4-11-6(2)9(16)17/h3,6,11H,4H2,1-2H3,(H,16,17).
What are the key properties of 2-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methylamino]propanoic acid?
2-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methylamino]propanoic acid has a molecular weight of 268.30 g/mol, XLogP of 0.02, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methylamino]propanoic acid is sourced from PubChem (CID 43467167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).