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

C12H15N3O3S — CID 43473586

IUPAC4-[(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylamino]butanoic acid
SMILESCc1csc2nc(CNCCCC(=O)O)cc(=O)n12
InChIInChI=1S/C12H15N3O3S/c1-8-7-19-12-14-9(5-10(16)15(8)12)6-13-4-2-3-11(17)18/h5,7,13H,2-4,6H2,1H3,(H,17,18)
InChIKeyHMXOMUTTYUWLME-UHFFFAOYSA-N
MW281.34 g/mol
LogP1.02
Rot. Bonds6

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

4-[(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylamino]butanoic acid (PubChem CID 43473586) has the molecular formula C12H15N3O3S and a molecular weight of 281.34 g/mol. Its IUPAC name is 4-[(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylamino]butanoic acid.

Molecular Properties

Compound Name4-[(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylamino]butanoic acid
PubChem CID43473586
Molecular FormulaC12H15N3O3S
Molecular Weight281.34 g/mol
Exact Mass281.08
IUPAC Name4-[(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylamino]butanoic acid
SMILESCc1csc2nc(CNCCCC(=O)O)cc(=O)n12
InChIInChI=1S/C12H15N3O3S/c1-8-7-19-12-14-9(5-10(16)15(8)12)6-13-4-2-3-11(17)18/h5,7,13H,2-4,6H2,1H3,(H,17,18)
InChIKeyHMXOMUTTYUWLME-UHFFFAOYSA-N
XLogP1.02
TPSA83.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.34
LogP ≤ 51.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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
2-[(3-Methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylamino]propanoic acid
CID 43467041
3-Methyl-2-[(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylamino]butanoic acid
CID 43468484
4-[(5-Oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylamino]butanoic acid
CID 43473529
4-[(5-Oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylamino]butanoic acid
CID 43473839
2-[(3-Methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylamino]pentanoic acid
CID 43632042
4-[Methyl-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]amino]butanoic acid
CID 55005743
Ethyl 4-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylamino]butanoate
CID 60638789
Ethyl 4-[(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylamino]butanoate
CID 60638818
4-[(5-Oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl-propan-2-ylamino]butanoic acid
CID 60834116
3-[Methyl-[(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]amino]propanoic acid
CID 60986906

Frequently Asked Questions

What is the IUPAC name of 4-[(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylamino]butanoic acid?
The IUPAC name of 4-[(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylamino]butanoic acid (CID 43473586) is 4-[(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylamino]butanoic acid.
What is the SMILES notation for 4-[(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylamino]butanoic acid?
The canonical SMILES for 4-[(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylamino]butanoic acid is Cc1csc2nc(CNCCCC(=O)O)cc(=O)n12.
What is the InChIKey of 4-[(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylamino]butanoic acid?
The InChIKey is HMXOMUTTYUWLME-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O3S/c1-8-7-19-12-14-9(5-10(16)15(8)12)6-13-4-2-3-11(17)18/h5,7,13H,2-4,6H2,1H3,(H,17,18).
What are the key properties of 4-[(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylamino]butanoic acid?
4-[(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylamino]butanoic acid has a molecular weight of 281.34 g/mol, XLogP of 1.02, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylamino]butanoic acid is sourced from PubChem (CID 43473586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).