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

C9H10N4O3S — CID 43466265

IUPAC3-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylamino]propanoic acid
SMILESO=C(O)CCNCc1cc(=O)n2ncsc2n1
InChIInChI=1S/C9H10N4O3S/c14-7-3-6(4-10-2-1-8(15)16)12-9-13(7)11-5-17-9/h3,5,10H,1-2,4H2,(H,15,16)
InChIKeyDBHDFYZARVPBQQ-UHFFFAOYSA-N
MW254.27 g/mol
LogP-0.28
Rot. Bonds5

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

3-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylamino]propanoic acid (PubChem CID 43466265) has the molecular formula C9H10N4O3S and a molecular weight of 254.27 g/mol. Its IUPAC name is 3-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylamino]propanoic acid.

Molecular Properties

Compound Name3-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylamino]propanoic acid
PubChem CID43466265
Molecular FormulaC9H10N4O3S
Molecular Weight254.27 g/mol
Exact Mass254.05
IUPAC Name3-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylamino]propanoic acid
SMILESO=C(O)CCNCc1cc(=O)n2ncsc2n1
InChIInChI=1S/C9H10N4O3S/c14-7-3-6(4-10-2-1-8(15)16)12-9-13(7)11-5-17-9/h3,5,10H,1-2,4H2,(H,15,16)
InChIKeyDBHDFYZARVPBQQ-UHFFFAOYSA-N
XLogP-0.28
TPSA96.59 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.27
LogP ≤ 5-0.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

[7-(2-Aminoethylamino)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl]-(2-carboxyethyl)azanium
CID 143670602
2-[(5-Oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylamino]acetic acid
CID 43465744
3-[(2-Ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylamino]propanoic acid
CID 43466432
3-[(3-Methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylamino]propanoic acid
CID 43466489
3-[(5-Oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylamino]propanoic acid
CID 43466549
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
3-Methyl-2-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylamino]butanoic acid
CID 43468743
4-[(5-Oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylamino]butanoic acid
CID 43473839
2-Methyl-3-[methyl-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl]amino]propanoic acid
CID 55007784
3-[Tert-butyl-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl]amino]propanoic acid
CID 60833050
3-[(5-Oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl-propan-2-ylamino]propanoic acid
CID 60833306

Frequently Asked Questions

What is the IUPAC name of 3-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylamino]propanoic acid?
The IUPAC name of 3-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylamino]propanoic acid (CID 43466265) is 3-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylamino]propanoic acid.
What is the SMILES notation for 3-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylamino]propanoic acid?
The canonical SMILES for 3-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylamino]propanoic acid is O=C(O)CCNCc1cc(=O)n2ncsc2n1.
What is the InChIKey of 3-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylamino]propanoic acid?
The InChIKey is DBHDFYZARVPBQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N4O3S/c14-7-3-6(4-10-2-1-8(15)16)12-9-13(7)11-5-17-9/h3,5,10H,1-2,4H2,(H,15,16).
What are the key properties of 3-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylamino]propanoic acid?
3-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylamino]propanoic acid has a molecular weight of 254.27 g/mol, XLogP of -0.28, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylamino]propanoic acid is sourced from PubChem (CID 43466265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).