2-[(2-methylpropan-2-yl)oxycarbonyl-[2-oxo-2-[2-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxy]ethoxy]ethyl]amino]acetic acid

C18H23N3O9S2 — CID 10917951

About 2-[(2-methylpropan-2-yl)oxycarbonyl-[2-oxo-2-[2-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxy]ethoxy]ethyl]amino]acetic acid

2-[(2-methylpropan-2-yl)oxycarbonyl-[2-oxo-2-[2-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxy]ethoxy]ethyl]amino]acetic acid (PubChem CID 10917951) has the molecular formula C18H23N3O9S2 and a molecular weight of 489.53 g/mol. Its IUPAC name is 2-[(2-methylpropan-2-yl)oxycarbonyl-[2-oxo-2-[2-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxy]ethoxy]ethyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[(2-methylpropan-2-yl)oxycarbonyl-[2-oxo-2-[2-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxy]ethoxy]ethyl]amino]acetic acid
• PubChem CID: 10917951
• Molecular Formula: C18H23N3O9S2
• Molecular Weight: 489.53 g/mol
• Exact Mass: 489.09
• IUPAC Name: 2-[(2-methylpropan-2-yl)oxycarbonyl-[2-oxo-2-[2-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxy]ethoxy]ethyl]amino]acetic acid
• SMILES: CC(C)(C)OC(=O)N(CC(=O)O)CC(=O)OCCOc1ccc2nc(S(N)(=O)=O)sc2c1
• InChI: InChI=1S/C18H23N3O9S2/c1-18(2,3)30-17(25)21(9-14(22)23)10-15(24)29-7-6-28-11-4-5-12-13(8-11)31-16(20-12)32(19,26)27/h4-5,8H,6-7,9-10H2,1-3H3,(H,22,23)(H2,19,26,27)
• InChIKey: ULXGQHHUHWGNEO-UHFFFAOYSA-N
• XLogP: 1.19
• TPSA: 175.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	489.53
LogP ≤ 5	1.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(2-methylpropan-2-yl)oxycarbonyl-[2-oxo-2-[2-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxy]ethoxy]ethyl]amino]acetic acid?

The IUPAC name of 2-[(2-methylpropan-2-yl)oxycarbonyl-[2-oxo-2-[2-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxy]ethoxy]ethyl]amino]acetic acid (CID 10917951) is 2-[(2-methylpropan-2-yl)oxycarbonyl-[2-oxo-2-[2-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxy]ethoxy]ethyl]amino]acetic acid.

What is the SMILES notation for 2-[(2-methylpropan-2-yl)oxycarbonyl-[2-oxo-2-[2-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxy]ethoxy]ethyl]amino]acetic acid?

The canonical SMILES for 2-[(2-methylpropan-2-yl)oxycarbonyl-[2-oxo-2-[2-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxy]ethoxy]ethyl]amino]acetic acid is CC(C)(C)OC(=O)N(CC(=O)O)CC(=O)OCCOc1ccc2nc(S(N)(=O)=O)sc2c1.

What is the InChIKey of 2-[(2-methylpropan-2-yl)oxycarbonyl-[2-oxo-2-[2-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxy]ethoxy]ethyl]amino]acetic acid?

The InChIKey is ULXGQHHUHWGNEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O9S2/c1-18(2,3)30-17(25)21(9-14(22)23)10-15(24)29-7-6-28-11-4-5-12-13(8-11)31-16(20-12)32(19,26)27/h4-5,8H,6-7,9-10H2,1-3H3,(H,22,23)(H2,19,26,27).

What are the key properties of 2-[(2-methylpropan-2-yl)oxycarbonyl-[2-oxo-2-[2-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxy]ethoxy]ethyl]amino]acetic acid?

2-[(2-methylpropan-2-yl)oxycarbonyl-[2-oxo-2-[2-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxy]ethoxy]ethyl]amino]acetic acid has a molecular weight of 489.53 g/mol, XLogP of 1.19, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2-methylpropan-2-yl)oxycarbonyl-[2-oxo-2-[2-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxy]ethoxy]ethyl]amino]acetic acid is sourced from PubChem (CID 10917951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).