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

C34H48ClN2O8P — CID 135365203

IUPAC3-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]-1-[[2-(2-chlorophenyl)phenyl]methyl]-4-ethoxy-4-oxo-1,4λ5-azaphosphinane-3-carboxylic acid
SMILESCCOP1(=O)CCN(Cc2ccccc2-c2ccccc2Cl)CC1(CCCCN(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C34H48ClN2O8P/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)
InChIKeyXXWOPRBCZGRZMQ-UHFFFAOYSA-N
MW679.19 g/mol
LogP8.30
Rot. Bonds11

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

3-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]-1-[[2-(2-chlorophenyl)phenyl]methyl]-4-ethoxy-4-oxo-1,4λ5-azaphosphinane-3-carboxylic acid (PubChem CID 135365203) has the molecular formula C34H48ClN2O8P and a molecular weight of 679.19 g/mol. Its IUPAC name is 3-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]-1-[[2-(2-chlorophenyl)phenyl]methyl]-4-ethoxy-4-oxo-1,4λ5-azaphosphinane-3-carboxylic acid.

Molecular Properties

Compound Name3-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]-1-[[2-(2-chlorophenyl)phenyl]methyl]-4-ethoxy-4-oxo-1,4λ5-azaphosphinane-3-carboxylic acid
PubChem CID135365203
Molecular FormulaC34H48ClN2O8P
Molecular Weight679.19 g/mol
Exact Mass678.28
IUPAC Name3-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]-1-[[2-(2-chlorophenyl)phenyl]methyl]-4-ethoxy-4-oxo-1,4λ5-azaphosphinane-3-carboxylic acid
SMILESCCOP1(=O)CCN(Cc2ccccc2-c2ccccc2Cl)CC1(CCCCN(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C34H48ClN2O8P/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)
InChIKeyXXWOPRBCZGRZMQ-UHFFFAOYSA-N
XLogP8.30
TPSA122.68 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500679.19
LogP ≤ 58.30
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]-1-[[2-(2-chlorophenyl)phenyl]methyl]-4-ethoxy-4-oxo-1,4λ5-azaphosphinane-3-carboxylic acid?
The IUPAC name of 3-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]-1-[[2-(2-chlorophenyl)phenyl]methyl]-4-ethoxy-4-oxo-1,4λ5-azaphosphinane-3-carboxylic acid (CID 135365203) is 3-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]-1-[[2-(2-chlorophenyl)phenyl]methyl]-4-ethoxy-4-oxo-1,4λ5-azaphosphinane-3-carboxylic acid.
What is the SMILES notation for 3-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]-1-[[2-(2-chlorophenyl)phenyl]methyl]-4-ethoxy-4-oxo-1,4λ5-azaphosphinane-3-carboxylic acid?
The canonical SMILES for 3-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]-1-[[2-(2-chlorophenyl)phenyl]methyl]-4-ethoxy-4-oxo-1,4λ5-azaphosphinane-3-carboxylic acid is CCOP1(=O)CCN(Cc2ccccc2-c2ccccc2Cl)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]-1-[[2-(2-chlorophenyl)phenyl]methyl]-4-ethoxy-4-oxo-1,4λ5-azaphosphinane-3-carboxylic acid?
The InChIKey is XXWOPRBCZGRZMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H48ClN2O8P/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]-1-[[2-(2-chlorophenyl)phenyl]methyl]-4-ethoxy-4-oxo-1,4λ5-azaphosphinane-3-carboxylic acid?
3-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]-1-[[2-(2-chlorophenyl)phenyl]methyl]-4-ethoxy-4-oxo-1,4λ5-azaphosphinane-3-carboxylic acid has a molecular weight of 679.19 g/mol, XLogP of 8.30, 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]-1-[[2-(2-chlorophenyl)phenyl]methyl]-4-ethoxy-4-oxo-1,4λ5-azaphosphinane-3-carboxylic acid is sourced from PubChem (CID 135365203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).