3-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]-4-ethoxy-1-(furan-2-ylmethyl)-4-oxo-1,4λ5-azaphosphinane-3-carboxylic acid

C26H43N2O9P — CID 135365218

About 3-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]-4-ethoxy-1-(furan-2-ylmethyl)-4-oxo-1,4λ5-azaphosphinane-3-carboxylic acid

3-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]-4-ethoxy-1-(furan-2-ylmethyl)-4-oxo-1,4λ5-azaphosphinane-3-carboxylic acid (PubChem CID 135365218) has the molecular formula C26H43N2O9P and a molecular weight of 558.61 g/mol. Its IUPAC name is 3-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]-4-ethoxy-1-(furan-2-ylmethyl)-4-oxo-1,4λ5-azaphosphinane-3-carboxylic acid.

Molecular Properties

• Compound Name: 3-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]-4-ethoxy-1-(furan-2-ylmethyl)-4-oxo-1,4λ5-azaphosphinane-3-carboxylic acid
• PubChem CID: 135365218
• Molecular Formula: C26H43N2O9P
• Molecular Weight: 558.61 g/mol
• Exact Mass: 558.27
• IUPAC Name: 3-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]-4-ethoxy-1-(furan-2-ylmethyl)-4-oxo-1,4λ5-azaphosphinane-3-carboxylic acid
• SMILES: CCOP1(=O)CCN(Cc2ccco2)CC1(CCCCN(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(=O)O
• InChI: InChI=1S/C26H43N2O9P/c1-8-35-38(33)17-15-27(18-20-12-11-16-34-20)19-26(38,21(29)30)13-9-10-14-28(22(31)36-24(2,3)4)23(32)37-25(5,6)7/h11-12,16H,8-10,13-15,17-19H2,1-7H3,(H,29,30)
• InChIKey: XYKABLBNANFODX-UHFFFAOYSA-N
• XLogP: 5.58
• TPSA: 135.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.61
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]-4-ethoxy-1-(furan-2-ylmethyl)-4-oxo-1,4λ5-azaphosphinane-3-carboxylic acid?

The IUPAC name of 3-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]-4-ethoxy-1-(furan-2-ylmethyl)-4-oxo-1,4λ5-azaphosphinane-3-carboxylic acid (CID 135365218) is 3-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]-4-ethoxy-1-(furan-2-ylmethyl)-4-oxo-1,4λ5-azaphosphinane-3-carboxylic acid.

What is the SMILES notation for 3-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]-4-ethoxy-1-(furan-2-ylmethyl)-4-oxo-1,4λ5-azaphosphinane-3-carboxylic acid?

The canonical SMILES for 3-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]-4-ethoxy-1-(furan-2-ylmethyl)-4-oxo-1,4λ5-azaphosphinane-3-carboxylic acid is CCOP1(=O)CCN(Cc2ccco2)CC1(CCCCN(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(=O)O.

What is the InChIKey of 3-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]-4-ethoxy-1-(furan-2-ylmethyl)-4-oxo-1,4λ5-azaphosphinane-3-carboxylic acid?

The InChIKey is XYKABLBNANFODX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H43N2O9P/c1-8-35-38(33)17-15-27(18-20-12-11-16-34-20)19-26(38,21(29)30)13-9-10-14-28(22(31)36-24(2,3)4)23(32)37-25(5,6)7/h11-12,16H,8-10,13-15,17-19H2,1-7H3,(H,29,30).

What are the key properties of 3-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]-4-ethoxy-1-(furan-2-ylmethyl)-4-oxo-1,4λ5-azaphosphinane-3-carboxylic acid?

3-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]-4-ethoxy-1-(furan-2-ylmethyl)-4-oxo-1,4λ5-azaphosphinane-3-carboxylic acid has a molecular weight of 558.61 g/mol, XLogP of 5.58, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]-4-ethoxy-1-(furan-2-ylmethyl)-4-oxo-1,4λ5-azaphosphinane-3-carboxylic acid is sourced from PubChem (CID 135365218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).