ethyl 2-[phenyl-[phenyl-[[2-(phenylmethoxycarbonylamino)acetyl]amino]methyl]phosphoryl]oxyacetate

C27H29N2O7P — CID 135065879

IUPACethyl 2-[phenyl-[phenyl-[[2-(phenylmethoxycarbonylamino)acetyl]amino]methyl]phosphoryl]oxyacetate
SMILESCCOC(=O)COP(=O)(c1ccccc1)C(NC(=O)CNC(=O)OCc1ccccc1)c1ccccc1
InChIInChI=1S/C27H29N2O7P/c1-2-34-25(31)20-36-37(33,23-16-10-5-11-17-23)26(22-14-8-4-9-15-22)29-24(30)18-28-27(32)35-19-21-12-6-3-7-13-21/h3-17,26H,2,18-20H2,1H3,(H,28,32)(H,29,30)
InChIKeyNCDMRVBAGLISHU-UHFFFAOYSA-N
MW524.51 g/mol
LogP3.91
Rot. Bonds12

About ethyl 2-[phenyl-[phenyl-[[2-(phenylmethoxycarbonylamino)acetyl]amino]methyl]phosphoryl]oxyacetate

ethyl 2-[phenyl-[phenyl-[[2-(phenylmethoxycarbonylamino)acetyl]amino]methyl]phosphoryl]oxyacetate (PubChem CID 135065879) has the molecular formula C27H29N2O7P and a molecular weight of 524.51 g/mol. Its IUPAC name is ethyl 2-[phenyl-[phenyl-[[2-(phenylmethoxycarbonylamino)acetyl]amino]methyl]phosphoryl]oxyacetate.

Molecular Properties

Compound Nameethyl 2-[phenyl-[phenyl-[[2-(phenylmethoxycarbonylamino)acetyl]amino]methyl]phosphoryl]oxyacetate
PubChem CID135065879
Molecular FormulaC27H29N2O7P
Molecular Weight524.51 g/mol
Exact Mass524.17
IUPAC Nameethyl 2-[phenyl-[phenyl-[[2-(phenylmethoxycarbonylamino)acetyl]amino]methyl]phosphoryl]oxyacetate
SMILESCCOC(=O)COP(=O)(c1ccccc1)C(NC(=O)CNC(=O)OCc1ccccc1)c1ccccc1
InChIInChI=1S/C27H29N2O7P/c1-2-34-25(31)20-36-37(33,23-16-10-5-11-17-23)26(22-14-8-4-9-15-22)29-24(30)18-28-27(32)35-19-21-12-6-3-7-13-21/h3-17,26H,2,18-20H2,1H3,(H,28,32)(H,29,30)
InChIKeyNCDMRVBAGLISHU-UHFFFAOYSA-N
XLogP3.91
TPSA120.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.51
LogP ≤ 53.91
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-[[(4-methylphenyl)-[[2-(phenylmethoxycarbonylamino)acetyl]amino]methyl]-phenylphosphoryl]oxyacetate
CID 135064632
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
2-[[[(4-methylphenyl)-[[2-(phenylmethoxycarbonylamino)acetyl]amino]methyl]-phenylphosphoryl]amino]acetic acid
CID 141167008
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
2-methylpropyl 3-[4-(2-ethoxy-2-oxoethoxy)phenyl]-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propanoate
CID 166820857
ethyl N-[2-oxo-2-(1-phenylethylamino)ethyl]carbamate
CID 47187222
ethyl (3S)-4-methyl-3-(phenylmethoxycarbonylamino)pentanoate
CID 54226118
ethyl 2-[[2-[2-methylpropyl-[2-[[2-[2-methylpropyl-[2-[[2-[2-methylpropyl-[2-(phenylmethoxycarbonylamino)acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]acetate
CID 25184628
benzyl N-[2-[[(2S)-4-methyl-3-oxo-1-phenylpentan-2-yl]amino]-2-oxoethyl]carbamate
CID 167053629

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[phenyl-[phenyl-[[2-(phenylmethoxycarbonylamino)acetyl]amino]methyl]phosphoryl]oxyacetate?
The IUPAC name of ethyl 2-[phenyl-[phenyl-[[2-(phenylmethoxycarbonylamino)acetyl]amino]methyl]phosphoryl]oxyacetate (CID 135065879) is ethyl 2-[phenyl-[phenyl-[[2-(phenylmethoxycarbonylamino)acetyl]amino]methyl]phosphoryl]oxyacetate.
What is the SMILES notation for ethyl 2-[phenyl-[phenyl-[[2-(phenylmethoxycarbonylamino)acetyl]amino]methyl]phosphoryl]oxyacetate?
The canonical SMILES for ethyl 2-[phenyl-[phenyl-[[2-(phenylmethoxycarbonylamino)acetyl]amino]methyl]phosphoryl]oxyacetate is CCOC(=O)COP(=O)(c1ccccc1)C(NC(=O)CNC(=O)OCc1ccccc1)c1ccccc1.
What is the InChIKey of ethyl 2-[phenyl-[phenyl-[[2-(phenylmethoxycarbonylamino)acetyl]amino]methyl]phosphoryl]oxyacetate?
The InChIKey is NCDMRVBAGLISHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N2O7P/c1-2-34-25(31)20-36-37(33,23-16-10-5-11-17-23)26(22-14-8-4-9-15-22)29-24(30)18-28-27(32)35-19-21-12-6-3-7-13-21/h3-17,26H,2,18-20H2,1H3,(H,28,32)(H,29,30).
What are the key properties of ethyl 2-[phenyl-[phenyl-[[2-(phenylmethoxycarbonylamino)acetyl]amino]methyl]phosphoryl]oxyacetate?
ethyl 2-[phenyl-[phenyl-[[2-(phenylmethoxycarbonylamino)acetyl]amino]methyl]phosphoryl]oxyacetate has a molecular weight of 524.51 g/mol, XLogP of 3.91, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[phenyl-[phenyl-[[2-(phenylmethoxycarbonylamino)acetyl]amino]methyl]phosphoryl]oxyacetate is sourced from PubChem (CID 135065879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).