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

C34H48FN2O8P — CID 135365440

IUPAC3-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]-4-ethoxy-1-[[2-(3-fluorophenyl)phenyl]methyl]-4-oxo-1,4λ5-azaphosphinane-3-carboxylic acid
SMILESCCOP1(=O)CCN(Cc2ccccc2-c2cccc(F)c2)CC1(CCCCN(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C34H48FN2O8P/c1-8-43-46(42)21-20-36(23-26-14-9-10-17-28(26)25-15-13-16-27(35)22-25)24-34(46,29(38)39)18-11-12-19-37(30(40)44-32(2,3)4)31(41)45-33(5,6)7/h9-10,13-17,22H,8,11-12,18-21,23-24H2,1-7H3,(H,38,39)
InChIKeyOVKZALOGXJUMCG-UHFFFAOYSA-N
MW662.74 g/mol
LogP7.79
Rot. Bonds11

About 3-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]-4-ethoxy-1-[[2-(3-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-(3-fluorophenyl)phenyl]methyl]-4-oxo-1,4λ5-azaphosphinane-3-carboxylic acid (PubChem CID 135365440) 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-(3-fluorophenyl)phenyl]methyl]-4-oxo-1,4λ5-azaphosphinane-3-carboxylic acid.

Molecular Properties

Compound Name3-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]-4-ethoxy-1-[[2-(3-fluorophenyl)phenyl]methyl]-4-oxo-1,4λ5-azaphosphinane-3-carboxylic acid
PubChem CID135365440
Molecular FormulaC34H48FN2O8P
Molecular Weight662.74 g/mol
Exact Mass662.31
IUPAC Name3-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]-4-ethoxy-1-[[2-(3-fluorophenyl)phenyl]methyl]-4-oxo-1,4λ5-azaphosphinane-3-carboxylic acid
SMILESCCOP1(=O)CCN(Cc2ccccc2-c2cccc(F)c2)CC1(CCCCN(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C34H48FN2O8P/c1-8-43-46(42)21-20-36(23-26-14-9-10-17-28(26)25-15-13-16-27(35)22-25)24-34(46,29(38)39)18-11-12-19-37(30(40)44-32(2,3)4)31(41)45-33(5,6)7/h9-10,13-17,22H,8,11-12,18-21,23-24H2,1-7H3,(H,38,39)
InChIKeyOVKZALOGXJUMCG-UHFFFAOYSA-N
XLogP7.79
TPSA122.68 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.74
LogP ≤ 57.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]-4-ethoxy-1-[[2-(3-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-(3-fluorophenyl)phenyl]methyl]-4-oxo-1,4λ5-azaphosphinane-3-carboxylic acid (CID 135365440) is 3-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]-4-ethoxy-1-[[2-(3-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-(3-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-(3-fluorophenyl)phenyl]methyl]-4-oxo-1,4λ5-azaphosphinane-3-carboxylic acid is CCOP1(=O)CCN(Cc2ccccc2-c2cccc(F)c2)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-(3-fluorophenyl)phenyl]methyl]-4-oxo-1,4λ5-azaphosphinane-3-carboxylic acid?
The InChIKey is OVKZALOGXJUMCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H48FN2O8P/c1-8-43-46(42)21-20-36(23-26-14-9-10-17-28(26)25-15-13-16-27(35)22-25)24-34(46,29(38)39)18-11-12-19-37(30(40)44-32(2,3)4)31(41)45-33(5,6)7/h9-10,13-17,22H,8,11-12,18-21,23-24H2,1-7H3,(H,38,39).
What are the key properties of 3-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]-4-ethoxy-1-[[2-(3-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-(3-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-(3-fluorophenyl)phenyl]methyl]-4-oxo-1,4λ5-azaphosphinane-3-carboxylic acid is sourced from PubChem (CID 135365440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).