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

C10H12N4O3S2 — CID 43440625

IUPAC2-amino-3-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methylsulfanyl]propanoic acid
SMILESCc1cc(=O)n2nc(CSCC(N)C(=O)O)sc2n1
InChIInChI=1S/C10H12N4O3S2/c1-5-2-8(15)14-10(12-5)19-7(13-14)4-18-3-6(11)9(16)17/h2,6H,3-4,11H2,1H3,(H,16,17)
InChIKeyUBGICJOGUBXCPB-UHFFFAOYSA-N
MW300.37 g/mol
LogP0.10
Rot. Bonds5

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

2-amino-3-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methylsulfanyl]propanoic acid (PubChem CID 43440625) has the molecular formula C10H12N4O3S2 and a molecular weight of 300.37 g/mol. Its IUPAC name is 2-amino-3-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methylsulfanyl]propanoic acid.

Molecular Properties

Compound Name2-amino-3-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methylsulfanyl]propanoic acid
PubChem CID43440625
Molecular FormulaC10H12N4O3S2
Molecular Weight300.37 g/mol
Exact Mass300.04
IUPAC Name2-amino-3-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methylsulfanyl]propanoic acid
SMILESCc1cc(=O)n2nc(CSCC(N)C(=O)O)sc2n1
InChIInChI=1S/C10H12N4O3S2/c1-5-2-8(15)14-10(12-5)19-7(13-14)4-18-3-6(11)9(16)17/h2,6H,3-4,11H2,1H3,(H,16,17)
InChIKeyUBGICJOGUBXCPB-UHFFFAOYSA-N
XLogP0.10
TPSA110.58 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.37
LogP ≤ 50.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methylsulfanyl]propanoic acid?
The IUPAC name of 2-amino-3-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methylsulfanyl]propanoic acid (CID 43440625) is 2-amino-3-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methylsulfanyl]propanoic acid.
What is the SMILES notation for 2-amino-3-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methylsulfanyl]propanoic acid?
The canonical SMILES for 2-amino-3-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methylsulfanyl]propanoic acid is Cc1cc(=O)n2nc(CSCC(N)C(=O)O)sc2n1.
What is the InChIKey of 2-amino-3-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methylsulfanyl]propanoic acid?
The InChIKey is UBGICJOGUBXCPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N4O3S2/c1-5-2-8(15)14-10(12-5)19-7(13-14)4-18-3-6(11)9(16)17/h2,6H,3-4,11H2,1H3,(H,16,17).
What are the key properties of 2-amino-3-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methylsulfanyl]propanoic acid?
2-amino-3-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methylsulfanyl]propanoic acid has a molecular weight of 300.37 g/mol, XLogP of 0.10, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methylsulfanyl]propanoic acid is sourced from PubChem (CID 43440625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).