2-amino-N-(3-imidazol-1-ylpropyl)-4-methylsulfonylbutanamide

C11H20N4O3S — CID 43126826

IUPAC2-amino-N-(3-imidazol-1-ylpropyl)-4-methylsulfonylbutanamide
SMILESCS(=O)(=O)CCC(N)C(=O)NCCCn1ccnc1
InChIInChI=1S/C11H20N4O3S/c1-19(17,18)8-3-10(12)11(16)14-4-2-6-15-7-5-13-9-15/h5,7,9-10H,2-4,6,8,12H2,1H3,(H,14,16)
InChIKeyZJSZRRQXTIXYIX-UHFFFAOYSA-N
MW288.37 g/mol
LogP-0.85
Rot. Bonds8

About 2-amino-N-(3-imidazol-1-ylpropyl)-4-methylsulfonylbutanamide

2-amino-N-(3-imidazol-1-ylpropyl)-4-methylsulfonylbutanamide (PubChem CID 43126826) has the molecular formula C11H20N4O3S and a molecular weight of 288.37 g/mol. Its IUPAC name is 2-amino-N-(3-imidazol-1-ylpropyl)-4-methylsulfonylbutanamide.

Molecular Properties

Compound Name2-amino-N-(3-imidazol-1-ylpropyl)-4-methylsulfonylbutanamide
PubChem CID43126826
Molecular FormulaC11H20N4O3S
Molecular Weight288.37 g/mol
Exact Mass288.13
IUPAC Name2-amino-N-(3-imidazol-1-ylpropyl)-4-methylsulfonylbutanamide
SMILESCS(=O)(=O)CCC(N)C(=O)NCCCn1ccnc1
InChIInChI=1S/C11H20N4O3S/c1-19(17,18)8-3-10(12)11(16)14-4-2-6-15-7-5-13-9-15/h5,7,9-10H,2-4,6,8,12H2,1H3,(H,14,16)
InChIKeyZJSZRRQXTIXYIX-UHFFFAOYSA-N
XLogP-0.85
TPSA107.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.37
LogP ≤ 5-0.85
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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Frequently Asked Questions

What is the IUPAC name of 2-amino-N-(3-imidazol-1-ylpropyl)-4-methylsulfonylbutanamide?
The IUPAC name of 2-amino-N-(3-imidazol-1-ylpropyl)-4-methylsulfonylbutanamide (CID 43126826) is 2-amino-N-(3-imidazol-1-ylpropyl)-4-methylsulfonylbutanamide.
What is the SMILES notation for 2-amino-N-(3-imidazol-1-ylpropyl)-4-methylsulfonylbutanamide?
The canonical SMILES for 2-amino-N-(3-imidazol-1-ylpropyl)-4-methylsulfonylbutanamide is CS(=O)(=O)CCC(N)C(=O)NCCCn1ccnc1.
What is the InChIKey of 2-amino-N-(3-imidazol-1-ylpropyl)-4-methylsulfonylbutanamide?
The InChIKey is ZJSZRRQXTIXYIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N4O3S/c1-19(17,18)8-3-10(12)11(16)14-4-2-6-15-7-5-13-9-15/h5,7,9-10H,2-4,6,8,12H2,1H3,(H,14,16).
What are the key properties of 2-amino-N-(3-imidazol-1-ylpropyl)-4-methylsulfonylbutanamide?
2-amino-N-(3-imidazol-1-ylpropyl)-4-methylsulfonylbutanamide has a molecular weight of 288.37 g/mol, XLogP of -0.85, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-(3-imidazol-1-ylpropyl)-4-methylsulfonylbutanamide is sourced from PubChem (CID 43126826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).