4-[(2-ethylsulfanylpyrimidin-5-yl)methylamino]butanoic acid

C11H17N3O2S — CID 102536092

IUPAC4-[(2-ethylsulfanylpyrimidin-5-yl)methylamino]butanoic acid
SMILESCCSc1ncc(CNCCCC(=O)O)cn1
InChIInChI=1S/C11H17N3O2S/c1-2-17-11-13-7-9(8-14-11)6-12-5-3-4-10(15)16/h7-8,12H,2-6H2,1H3,(H,15,16)
InChIKeyFBSQOWWILREDGK-UHFFFAOYSA-N
MW255.34 g/mol
LogP1.54
Rot. Bonds8

About 4-[(2-ethylsulfanylpyrimidin-5-yl)methylamino]butanoic acid

4-[(2-ethylsulfanylpyrimidin-5-yl)methylamino]butanoic acid (PubChem CID 102536092) has the molecular formula C11H17N3O2S and a molecular weight of 255.34 g/mol. Its IUPAC name is 4-[(2-ethylsulfanylpyrimidin-5-yl)methylamino]butanoic acid.

Molecular Properties

Compound Name4-[(2-ethylsulfanylpyrimidin-5-yl)methylamino]butanoic acid
PubChem CID102536092
Molecular FormulaC11H17N3O2S
Molecular Weight255.34 g/mol
Exact Mass255.10
IUPAC Name4-[(2-ethylsulfanylpyrimidin-5-yl)methylamino]butanoic acid
SMILESCCSc1ncc(CNCCCC(=O)O)cn1
InChIInChI=1S/C11H17N3O2S/c1-2-17-11-13-7-9(8-14-11)6-12-5-3-4-10(15)16/h7-8,12H,2-6H2,1H3,(H,15,16)
InChIKeyFBSQOWWILREDGK-UHFFFAOYSA-N
XLogP1.54
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.34
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 4-[(2-ethylsulfanylpyrimidin-5-yl)methylamino]butanoic acid?
The IUPAC name of 4-[(2-ethylsulfanylpyrimidin-5-yl)methylamino]butanoic acid (CID 102536092) is 4-[(2-ethylsulfanylpyrimidin-5-yl)methylamino]butanoic acid.
What is the SMILES notation for 4-[(2-ethylsulfanylpyrimidin-5-yl)methylamino]butanoic acid?
The canonical SMILES for 4-[(2-ethylsulfanylpyrimidin-5-yl)methylamino]butanoic acid is CCSc1ncc(CNCCCC(=O)O)cn1.
What is the InChIKey of 4-[(2-ethylsulfanylpyrimidin-5-yl)methylamino]butanoic acid?
The InChIKey is FBSQOWWILREDGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O2S/c1-2-17-11-13-7-9(8-14-11)6-12-5-3-4-10(15)16/h7-8,12H,2-6H2,1H3,(H,15,16).
What are the key properties of 4-[(2-ethylsulfanylpyrimidin-5-yl)methylamino]butanoic acid?
4-[(2-ethylsulfanylpyrimidin-5-yl)methylamino]butanoic acid has a molecular weight of 255.34 g/mol, XLogP of 1.54, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-ethylsulfanylpyrimidin-5-yl)methylamino]butanoic acid is sourced from PubChem (CID 102536092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).