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

C12H15N3O3S2 — CID 60919524

IUPAC2-amino-4-[(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]butanoic acid
SMILESCc1csc2nc(CSCCC(N)C(=O)O)cc(=O)n12
InChIInChI=1S/C12H15N3O3S2/c1-7-5-20-12-14-8(4-10(16)15(7)12)6-19-3-2-9(13)11(17)18/h4-5,9H,2-3,6,13H2,1H3,(H,17,18)
InChIKeyJABNNCHLMXDNLS-UHFFFAOYSA-N
MW313.40 g/mol
LogP1.10
Rot. Bonds6

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

2-amino-4-[(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]butanoic acid (PubChem CID 60919524) has the molecular formula C12H15N3O3S2 and a molecular weight of 313.40 g/mol. Its IUPAC name is 2-amino-4-[(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]butanoic acid.

Molecular Properties

Compound Name2-amino-4-[(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]butanoic acid
PubChem CID60919524
Molecular FormulaC12H15N3O3S2
Molecular Weight313.40 g/mol
Exact Mass313.06
IUPAC Name2-amino-4-[(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]butanoic acid
SMILESCc1csc2nc(CSCCC(N)C(=O)O)cc(=O)n12
InChIInChI=1S/C12H15N3O3S2/c1-7-5-20-12-14-8(4-10(16)15(7)12)6-19-3-2-9(13)11(17)18/h4-5,9H,2-3,6,13H2,1H3,(H,17,18)
InChIKeyJABNNCHLMXDNLS-UHFFFAOYSA-N
XLogP1.10
TPSA97.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.40
LogP ≤ 51.10
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-[(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]butanoic acid?
The IUPAC name of 2-amino-4-[(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]butanoic acid (CID 60919524) is 2-amino-4-[(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]butanoic acid.
What is the SMILES notation for 2-amino-4-[(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]butanoic acid?
The canonical SMILES for 2-amino-4-[(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]butanoic acid is Cc1csc2nc(CSCCC(N)C(=O)O)cc(=O)n12.
What is the InChIKey of 2-amino-4-[(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]butanoic acid?
The InChIKey is JABNNCHLMXDNLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O3S2/c1-7-5-20-12-14-8(4-10(16)15(7)12)6-19-3-2-9(13)11(17)18/h4-5,9H,2-3,6,13H2,1H3,(H,17,18).
What are the key properties of 2-amino-4-[(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]butanoic acid?
2-amino-4-[(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]butanoic acid has a molecular weight of 313.40 g/mol, XLogP of 1.10, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]butanoic acid is sourced from PubChem (CID 60919524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).