2-(benzenesulfonamido)-3-[[3-[4-(1H-imidazol-2-ylamino)butyl]-1,2-oxazolidine-5-carbonyl]amino]propanoic acid

C20H28N6O6S — CID 70246598

About 2-(benzenesulfonamido)-3-[[3-[4-(1H-imidazol-2-ylamino)butyl]-1,2-oxazolidine-5-carbonyl]amino]propanoic acid

2-(benzenesulfonamido)-3-[[3-[4-(1H-imidazol-2-ylamino)butyl]-1,2-oxazolidine-5-carbonyl]amino]propanoic acid (PubChem CID 70246598) has the molecular formula C20H28N6O6S and a molecular weight of 480.55 g/mol. Its IUPAC name is 2-(benzenesulfonamido)-3-[[3-[4-(1H-imidazol-2-ylamino)butyl]-1,2-oxazolidine-5-carbonyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 2-(benzenesulfonamido)-3-[[3-[4-(1H-imidazol-2-ylamino)butyl]-1,2-oxazolidine-5-carbonyl]amino]propanoic acid
• PubChem CID: 70246598
• Molecular Formula: C20H28N6O6S
• Molecular Weight: 480.55 g/mol
• Exact Mass: 480.18
• IUPAC Name: 2-(benzenesulfonamido)-3-[[3-[4-(1H-imidazol-2-ylamino)butyl]-1,2-oxazolidine-5-carbonyl]amino]propanoic acid
• SMILES: O=C(O)C(CNC(=O)C1CC(CCCCNc2ncc[nH]2)NO1)NS(=O)(=O)c1ccccc1
• InChI: InChI=1S/C20H28N6O6S/c27-18(17-12-14(25-32-17)6-4-5-9-21-20-22-10-11-23-20)24-13-16(19(28)29)26-33(30,31)15-7-2-1-3-8-15/h1-3,7-8,10-11,14,16-17,25-26H,4-6,9,12-13H2,(H,24,27)(H,28,29)(H2,21,22,23)
• InChIKey: DERFEDQRGGTDMD-UHFFFAOYSA-N
• XLogP: 0.20
• TPSA: 174.54 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	480.55
LogP ≤ 5	0.20
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(benzenesulfonamido)-3-[[3-[4-(1H-imidazol-2-ylamino)butyl]-1,2-oxazolidine-5-carbonyl]amino]propanoic acid?

The IUPAC name of 2-(benzenesulfonamido)-3-[[3-[4-(1H-imidazol-2-ylamino)butyl]-1,2-oxazolidine-5-carbonyl]amino]propanoic acid (CID 70246598) is 2-(benzenesulfonamido)-3-[[3-[4-(1H-imidazol-2-ylamino)butyl]-1,2-oxazolidine-5-carbonyl]amino]propanoic acid.

What is the SMILES notation for 2-(benzenesulfonamido)-3-[[3-[4-(1H-imidazol-2-ylamino)butyl]-1,2-oxazolidine-5-carbonyl]amino]propanoic acid?

The canonical SMILES for 2-(benzenesulfonamido)-3-[[3-[4-(1H-imidazol-2-ylamino)butyl]-1,2-oxazolidine-5-carbonyl]amino]propanoic acid is O=C(O)C(CNC(=O)C1CC(CCCCNc2ncc[nH]2)NO1)NS(=O)(=O)c1ccccc1.

What is the InChIKey of 2-(benzenesulfonamido)-3-[[3-[4-(1H-imidazol-2-ylamino)butyl]-1,2-oxazolidine-5-carbonyl]amino]propanoic acid?

The InChIKey is DERFEDQRGGTDMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N6O6S/c27-18(17-12-14(25-32-17)6-4-5-9-21-20-22-10-11-23-20)24-13-16(19(28)29)26-33(30,31)15-7-2-1-3-8-15/h1-3,7-8,10-11,14,16-17,25-26H,4-6,9,12-13H2,(H,24,27)(H,28,29)(H2,21,22,23).

What are the key properties of 2-(benzenesulfonamido)-3-[[3-[4-(1H-imidazol-2-ylamino)butyl]-1,2-oxazolidine-5-carbonyl]amino]propanoic acid?

2-(benzenesulfonamido)-3-[[3-[4-(1H-imidazol-2-ylamino)butyl]-1,2-oxazolidine-5-carbonyl]amino]propanoic acid has a molecular weight of 480.55 g/mol, XLogP of 0.20, 13 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(benzenesulfonamido)-3-[[3-[4-(1H-imidazol-2-ylamino)butyl]-1,2-oxazolidine-5-carbonyl]amino]propanoic acid is sourced from PubChem (CID 70246598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).