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

C34H48FN2O8P — CID 130229278

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

3-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]-4-ethoxy-1-[[2-(2-fluorophenyl)phenyl]methyl]-4-oxo-1,4λ5-azaphosphinane-3-carboxylic acid (PubChem CID 130229278) has the molecular formula C34H48FN2O8P and a molecular weight of 662.74 g/mol. Its IUPAC name is 3-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]-4-ethoxy-1-[[2-(2-fluorophenyl)phenyl]methyl]-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-[[2-(2-fluorophenyl)phenyl]methyl]-4-oxo-1,4λ5-azaphosphinane-3-carboxylic acid
• PubChem CID: 130229278
• Molecular Formula: C34H48FN2O8P
• Molecular Weight: 662.74 g/mol
• Exact Mass: 662.31
• IUPAC Name: 3-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]-4-ethoxy-1-[[2-(2-fluorophenyl)phenyl]methyl]-4-oxo-1,4λ5-azaphosphinane-3-carboxylic acid
• SMILES: CCOP1(=O)CCN(Cc2ccccc2-c2ccccc2F)CC1(CCCCN(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(=O)O
• InChI: InChI=1S/C34H48FN2O8P/c1-8-43-46(42)22-21-36(23-25-15-9-10-16-26(25)27-17-11-12-18-28(27)35)24-34(46,29(38)39)19-13-14-20-37(30(40)44-32(2,3)4)31(41)45-33(5,6)7/h9-12,15-18H,8,13-14,19-24H2,1-7H3,(H,38,39)
• InChIKey: ZWJHIAXSSJWWQJ-UHFFFAOYSA-N
• XLogP: 7.79
• TPSA: 122.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	662.74
LogP ≤ 5	7.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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-[[2-(2-fluorophenyl)phenyl]methyl]-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-[[2-(2-fluorophenyl)phenyl]methyl]-4-oxo-1,4λ5-azaphosphinane-3-carboxylic acid (CID 130229278) is 3-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]-4-ethoxy-1-[[2-(2-fluorophenyl)phenyl]methyl]-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-[[2-(2-fluorophenyl)phenyl]methyl]-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-[[2-(2-fluorophenyl)phenyl]methyl]-4-oxo-1,4λ5-azaphosphinane-3-carboxylic acid is CCOP1(=O)CCN(Cc2ccccc2-c2ccccc2F)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-[[2-(2-fluorophenyl)phenyl]methyl]-4-oxo-1,4λ5-azaphosphinane-3-carboxylic acid?

The InChIKey is ZWJHIAXSSJWWQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H48FN2O8P/c1-8-43-46(42)22-21-36(23-25-15-9-10-16-26(25)27-17-11-12-18-28(27)35)24-34(46,29(38)39)19-13-14-20-37(30(40)44-32(2,3)4)31(41)45-33(5,6)7/h9-12,15-18H,8,13-14,19-24H2,1-7H3,(H,38,39).

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

3-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]-4-ethoxy-1-[[2-(2-fluorophenyl)phenyl]methyl]-4-oxo-1,4λ5-azaphosphinane-3-carboxylic acid has a molecular weight of 662.74 g/mol, XLogP of 7.79, 11 rotatable bonds, 1 hydrogen bond donors, and 8 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-[[2-(2-fluorophenyl)phenyl]methyl]-4-oxo-1,4λ5-azaphosphinane-3-carboxylic acid is sourced from PubChem (CID 130229278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).