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

C11H14N4O3S2 — CID 43385564

IUPAC2-amino-3-[(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]propanoic acid
SMILESCCc1nn2c(=O)cc(CSCC(N)C(=O)O)nc2s1
InChIInChI=1S/C11H14N4O3S2/c1-2-8-14-15-9(16)3-6(13-11(15)20-8)4-19-5-7(12)10(17)18/h3,7H,2,4-5,12H2,1H3,(H,17,18)
InChIKeyAHYGOZRZZZOIQV-UHFFFAOYSA-N
MW314.39 g/mol
LogP0.36
Rot. Bonds6

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

2-amino-3-[(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]propanoic acid (PubChem CID 43385564) has the molecular formula C11H14N4O3S2 and a molecular weight of 314.39 g/mol. Its IUPAC name is 2-amino-3-[(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]propanoic acid.

Molecular Properties

Compound Name2-amino-3-[(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]propanoic acid
PubChem CID43385564
Molecular FormulaC11H14N4O3S2
Molecular Weight314.39 g/mol
Exact Mass314.05
IUPAC Name2-amino-3-[(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]propanoic acid
SMILESCCc1nn2c(=O)cc(CSCC(N)C(=O)O)nc2s1
InChIInChI=1S/C11H14N4O3S2/c1-2-8-14-15-9(16)3-6(13-11(15)20-8)4-19-5-7(12)10(17)18/h3,7H,2,4-5,12H2,1H3,(H,17,18)
InChIKeyAHYGOZRZZZOIQV-UHFFFAOYSA-N
XLogP0.36
TPSA110.58 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.39
LogP ≤ 50.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]propanoic acid?
The IUPAC name of 2-amino-3-[(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]propanoic acid (CID 43385564) is 2-amino-3-[(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]propanoic acid.
What is the SMILES notation for 2-amino-3-[(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]propanoic acid?
The canonical SMILES for 2-amino-3-[(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]propanoic acid is CCc1nn2c(=O)cc(CSCC(N)C(=O)O)nc2s1.
What is the InChIKey of 2-amino-3-[(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]propanoic acid?
The InChIKey is AHYGOZRZZZOIQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N4O3S2/c1-2-8-14-15-9(16)3-6(13-11(15)20-8)4-19-5-7(12)10(17)18/h3,7H,2,4-5,12H2,1H3,(H,17,18).
What are the key properties of 2-amino-3-[(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]propanoic acid?
2-amino-3-[(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]propanoic acid has a molecular weight of 314.39 g/mol, XLogP of 0.36, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]propanoic acid is sourced from PubChem (CID 43385564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).