2-amino-4-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]butanoic acid

C11H13N3O3S2 — CID 54933381

IUPAC2-amino-4-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]butanoic acid
SMILESNC(CCSCc1cc(=O)n2ccsc2n1)C(=O)O
InChIInChI=1S/C11H13N3O3S2/c12-8(10(16)17)1-3-18-6-7-5-9(15)14-2-4-19-11(14)13-7/h2,4-5,8H,1,3,6,12H2,(H,16,17)
InChIKeyQNWNTQVDBMMWRL-UHFFFAOYSA-N
MW299.38 g/mol
LogP0.79
Rot. Bonds6

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

2-amino-4-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]butanoic acid (PubChem CID 54933381) has the molecular formula C11H13N3O3S2 and a molecular weight of 299.38 g/mol. Its IUPAC name is 2-amino-4-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]butanoic acid.

Molecular Properties

Compound Name2-amino-4-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]butanoic acid
PubChem CID54933381
Molecular FormulaC11H13N3O3S2
Molecular Weight299.38 g/mol
Exact Mass299.04
IUPAC Name2-amino-4-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]butanoic acid
SMILESNC(CCSCc1cc(=O)n2ccsc2n1)C(=O)O
InChIInChI=1S/C11H13N3O3S2/c12-8(10(16)17)1-3-18-6-7-5-9(15)14-2-4-19-11(14)13-7/h2,4-5,8H,1,3,6,12H2,(H,16,17)
InChIKeyQNWNTQVDBMMWRL-UHFFFAOYSA-N
XLogP0.79
TPSA97.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.38
LogP ≤ 50.79
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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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]butanoic acid?
The IUPAC name of 2-amino-4-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]butanoic acid (CID 54933381) is 2-amino-4-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]butanoic acid.
What is the SMILES notation for 2-amino-4-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]butanoic acid?
The canonical SMILES for 2-amino-4-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]butanoic acid is NC(CCSCc1cc(=O)n2ccsc2n1)C(=O)O.
What is the InChIKey of 2-amino-4-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]butanoic acid?
The InChIKey is QNWNTQVDBMMWRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O3S2/c12-8(10(16)17)1-3-18-6-7-5-9(15)14-2-4-19-11(14)13-7/h2,4-5,8H,1,3,6,12H2,(H,16,17).
What are the key properties of 2-amino-4-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]butanoic acid?
2-amino-4-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]butanoic acid has a molecular weight of 299.38 g/mol, XLogP of 0.79, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]butanoic acid is sourced from PubChem (CID 54933381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).