2-[[2,2-dimethyl-4-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-3-[4-(3-methylbutyl)piperazin-1-yl]-3-oxopropane-1-sulfonic acid

C22H43N3O6S — CID 164540532

About 2-[[2,2-dimethyl-4-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-3-[4-(3-methylbutyl)piperazin-1-yl]-3-oxopropane-1-sulfonic acid

2-[[2,2-dimethyl-4-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-3-[4-(3-methylbutyl)piperazin-1-yl]-3-oxopropane-1-sulfonic acid (PubChem CID 164540532) has the molecular formula C22H43N3O6S and a molecular weight of 477.67 g/mol. Its IUPAC name is 2-[[2,2-dimethyl-4-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-3-[4-(3-methylbutyl)piperazin-1-yl]-3-oxopropane-1-sulfonic acid.

Molecular Properties

• Compound Name: 2-[[2,2-dimethyl-4-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-3-[4-(3-methylbutyl)piperazin-1-yl]-3-oxopropane-1-sulfonic acid
• PubChem CID: 164540532
• Molecular Formula: C22H43N3O6S
• Molecular Weight: 477.67 g/mol
• Exact Mass: 477.29
• IUPAC Name: 2-[[2,2-dimethyl-4-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-3-[4-(3-methylbutyl)piperazin-1-yl]-3-oxopropane-1-sulfonic acid
• SMILES: CC(C)CCN1CCN(C(=O)C(CS(=O)(=O)O)NC(=O)C(C)(C)CCOC(C)(C)C)CC1
• InChI: InChI=1S/C22H43N3O6S/c1-17(2)8-10-24-11-13-25(14-12-24)19(26)18(16-32(28,29)30)23-20(27)22(6,7)9-15-31-21(3,4)5/h17-18H,8-16H2,1-7H3,(H,23,27)(H,28,29,30)
• InChIKey: AVCZLDNRXDMDQP-UHFFFAOYSA-N
• XLogP: 1.78
• TPSA: 116.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	477.67
LogP ≤ 5	1.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[2,2-dimethyl-4-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-3-[4-(3-methylbutyl)piperazin-1-yl]-3-oxopropane-1-sulfonic acid?

The IUPAC name of 2-[[2,2-dimethyl-4-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-3-[4-(3-methylbutyl)piperazin-1-yl]-3-oxopropane-1-sulfonic acid (CID 164540532) is 2-[[2,2-dimethyl-4-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-3-[4-(3-methylbutyl)piperazin-1-yl]-3-oxopropane-1-sulfonic acid.

What is the SMILES notation for 2-[[2,2-dimethyl-4-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-3-[4-(3-methylbutyl)piperazin-1-yl]-3-oxopropane-1-sulfonic acid?

The canonical SMILES for 2-[[2,2-dimethyl-4-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-3-[4-(3-methylbutyl)piperazin-1-yl]-3-oxopropane-1-sulfonic acid is CC(C)CCN1CCN(C(=O)C(CS(=O)(=O)O)NC(=O)C(C)(C)CCOC(C)(C)C)CC1.

What is the InChIKey of 2-[[2,2-dimethyl-4-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-3-[4-(3-methylbutyl)piperazin-1-yl]-3-oxopropane-1-sulfonic acid?

The InChIKey is AVCZLDNRXDMDQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H43N3O6S/c1-17(2)8-10-24-11-13-25(14-12-24)19(26)18(16-32(28,29)30)23-20(27)22(6,7)9-15-31-21(3,4)5/h17-18H,8-16H2,1-7H3,(H,23,27)(H,28,29,30).

What are the key properties of 2-[[2,2-dimethyl-4-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-3-[4-(3-methylbutyl)piperazin-1-yl]-3-oxopropane-1-sulfonic acid?

2-[[2,2-dimethyl-4-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-3-[4-(3-methylbutyl)piperazin-1-yl]-3-oxopropane-1-sulfonic acid has a molecular weight of 477.67 g/mol, XLogP of 1.78, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2,2-dimethyl-4-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-3-[4-(3-methylbutyl)piperazin-1-yl]-3-oxopropane-1-sulfonic acid is sourced from PubChem (CID 164540532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).