ethyl 2-[[(4-methylphenyl)-[[2-(phenylmethoxycarbonylamino)acetyl]amino]methyl]-phenylphosphoryl]oxyacetate

C28H31N2O7P — CID 135064632

IUPACethyl 2-[[(4-methylphenyl)-[[2-(phenylmethoxycarbonylamino)acetyl]amino]methyl]-phenylphosphoryl]oxyacetate
SMILESCCOC(=O)COP(=O)(c1ccccc1)C(NC(=O)CNC(=O)OCc1ccccc1)c1ccc(C)cc1
InChIInChI=1S/C28H31N2O7P/c1-3-35-26(32)20-37-38(34,24-12-8-5-9-13-24)27(23-16-14-21(2)15-17-23)30-25(31)18-29-28(33)36-19-22-10-6-4-7-11-22/h4-17,27H,3,18-20H2,1-2H3,(H,29,33)(H,30,31)
InChIKeyFLQIBVVOHISOGR-UHFFFAOYSA-N
MW538.54 g/mol
LogP4.22
Rot. Bonds12

About ethyl 2-[[(4-methylphenyl)-[[2-(phenylmethoxycarbonylamino)acetyl]amino]methyl]-phenylphosphoryl]oxyacetate

ethyl 2-[[(4-methylphenyl)-[[2-(phenylmethoxycarbonylamino)acetyl]amino]methyl]-phenylphosphoryl]oxyacetate (PubChem CID 135064632) has the molecular formula C28H31N2O7P and a molecular weight of 538.54 g/mol. Its IUPAC name is ethyl 2-[[(4-methylphenyl)-[[2-(phenylmethoxycarbonylamino)acetyl]amino]methyl]-phenylphosphoryl]oxyacetate.

Molecular Properties

Compound Nameethyl 2-[[(4-methylphenyl)-[[2-(phenylmethoxycarbonylamino)acetyl]amino]methyl]-phenylphosphoryl]oxyacetate
PubChem CID135064632
Molecular FormulaC28H31N2O7P
Molecular Weight538.54 g/mol
Exact Mass538.19
IUPAC Nameethyl 2-[[(4-methylphenyl)-[[2-(phenylmethoxycarbonylamino)acetyl]amino]methyl]-phenylphosphoryl]oxyacetate
SMILESCCOC(=O)COP(=O)(c1ccccc1)C(NC(=O)CNC(=O)OCc1ccccc1)c1ccc(C)cc1
InChIInChI=1S/C28H31N2O7P/c1-3-35-26(32)20-37-38(34,24-12-8-5-9-13-24)27(23-16-14-21(2)15-17-23)30-25(31)18-29-28(33)36-19-22-10-6-4-7-11-22/h4-17,27H,3,18-20H2,1-2H3,(H,29,33)(H,30,31)
InChIKeyFLQIBVVOHISOGR-UHFFFAOYSA-N
XLogP4.22
TPSA120.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.54
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[phenyl-[phenyl-[[2-(phenylmethoxycarbonylamino)acetyl]amino]methyl]phosphoryl]oxyacetate
CID 135065879
2-[[[(4-methylphenyl)-[[2-(phenylmethoxycarbonylamino)acetyl]amino]methyl]-phenylphosphoryl]amino]acetic acid
CID 141167008
ethyl 2-[[(4-chlorophenyl)-[phenyl-[[2-(phenylmethoxycarbonylamino)acetyl]amino]methyl]phosphoryl]amino]acetate
CID 16724579
benzyl N-[phenyl-[phenyl(phenylmethoxy)phosphoryl]methyl]carbamate
CID 15183613
benzyl N-[2-(diethoxyphosphorylmethylamino)-2-oxoethyl]carbamate
CID 15458754
diethyl 2-[2-(phenylmethoxycarbonylamino)acetyl]oxypropanedioate
CID 3059726
ethyl 2-[[2-[2-(phenylmethoxycarbonylamino)propanoylamino]acetyl]amino]acetate
CID 23278167
benzyl N-[2-[[1-(4-ethylphenyl)-2-methylpropyl]amino]-2-oxoethyl]carbamate
CID 60596157
ethyl (2S)-2-hydroxy-3-(4-methylphenyl)-3-(phenylmethoxycarbonylamino)propanoate
CID 90141045
2-methylpropyl 3-[4-(2-ethoxy-2-oxoethoxy)phenyl]-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propanoate
CID 166820857
benzyl N-[2-oxo-2-[1-(4-phenoxyphenyl)ethylamino]ethyl]carbamate
CID 60618425
[(4-chlorophenyl)-(phenylmethoxycarbonylamino)methyl]-ethoxyphosphinic acid
CID 14959162

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(4-methylphenyl)-[[2-(phenylmethoxycarbonylamino)acetyl]amino]methyl]-phenylphosphoryl]oxyacetate?
The IUPAC name of ethyl 2-[[(4-methylphenyl)-[[2-(phenylmethoxycarbonylamino)acetyl]amino]methyl]-phenylphosphoryl]oxyacetate (CID 135064632) is ethyl 2-[[(4-methylphenyl)-[[2-(phenylmethoxycarbonylamino)acetyl]amino]methyl]-phenylphosphoryl]oxyacetate.
What is the SMILES notation for ethyl 2-[[(4-methylphenyl)-[[2-(phenylmethoxycarbonylamino)acetyl]amino]methyl]-phenylphosphoryl]oxyacetate?
The canonical SMILES for ethyl 2-[[(4-methylphenyl)-[[2-(phenylmethoxycarbonylamino)acetyl]amino]methyl]-phenylphosphoryl]oxyacetate is CCOC(=O)COP(=O)(c1ccccc1)C(NC(=O)CNC(=O)OCc1ccccc1)c1ccc(C)cc1.
What is the InChIKey of ethyl 2-[[(4-methylphenyl)-[[2-(phenylmethoxycarbonylamino)acetyl]amino]methyl]-phenylphosphoryl]oxyacetate?
The InChIKey is FLQIBVVOHISOGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N2O7P/c1-3-35-26(32)20-37-38(34,24-12-8-5-9-13-24)27(23-16-14-21(2)15-17-23)30-25(31)18-29-28(33)36-19-22-10-6-4-7-11-22/h4-17,27H,3,18-20H2,1-2H3,(H,29,33)(H,30,31).
What are the key properties of ethyl 2-[[(4-methylphenyl)-[[2-(phenylmethoxycarbonylamino)acetyl]amino]methyl]-phenylphosphoryl]oxyacetate?
ethyl 2-[[(4-methylphenyl)-[[2-(phenylmethoxycarbonylamino)acetyl]amino]methyl]-phenylphosphoryl]oxyacetate has a molecular weight of 538.54 g/mol, XLogP of 4.22, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[(4-methylphenyl)-[[2-(phenylmethoxycarbonylamino)acetyl]amino]methyl]-phenylphosphoryl]oxyacetate is sourced from PubChem (CID 135064632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).