benzyl 2-[[2-bis(phenylmethoxy)phosphoryloxyacetyl]-methylamino]acetate

C26H28NO7P — CID 137471427

IUPACbenzyl 2-[[2-bis(phenylmethoxy)phosphoryloxyacetyl]-methylamino]acetate
SMILESCN(CC(=O)OCc1ccccc1)C(=O)COP(=O)(OCc1ccccc1)OCc1ccccc1
InChIInChI=1S/C26H28NO7P/c1-27(17-26(29)31-18-22-11-5-2-6-12-22)25(28)21-34-35(30,32-19-23-13-7-3-8-14-23)33-20-24-15-9-4-10-16-24/h2-16H,17-21H2,1H3
InChIKeyCBUOMPDXLBODFJ-UHFFFAOYSA-N
MW497.48 g/mol
LogP4.75
Rot. Bonds13

About benzyl 2-[[2-bis(phenylmethoxy)phosphoryloxyacetyl]-methylamino]acetate

benzyl 2-[[2-bis(phenylmethoxy)phosphoryloxyacetyl]-methylamino]acetate (PubChem CID 137471427) has the molecular formula C26H28NO7P and a molecular weight of 497.48 g/mol. Its IUPAC name is benzyl 2-[[2-bis(phenylmethoxy)phosphoryloxyacetyl]-methylamino]acetate.

Molecular Properties

Compound Namebenzyl 2-[[2-bis(phenylmethoxy)phosphoryloxyacetyl]-methylamino]acetate
PubChem CID137471427
Molecular FormulaC26H28NO7P
Molecular Weight497.48 g/mol
Exact Mass497.16
IUPAC Namebenzyl 2-[[2-bis(phenylmethoxy)phosphoryloxyacetyl]-methylamino]acetate
SMILESCN(CC(=O)OCc1ccccc1)C(=O)COP(=O)(OCc1ccccc1)OCc1ccccc1
InChIInChI=1S/C26H28NO7P/c1-27(17-26(29)31-18-22-11-5-2-6-12-22)25(28)21-34-35(30,32-19-23-13-7-3-8-14-23)33-20-24-15-9-4-10-16-24/h2-16H,17-21H2,1H3
InChIKeyCBUOMPDXLBODFJ-UHFFFAOYSA-N
XLogP4.75
TPSA91.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.48
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

benzyl 2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate
CID 22623801
benzyl 2-dimethylphosphoryloxyacetate
CID 59427280
methyl 2-[methyl-[2-[methyl-[2-[methyl-[2-[methyl(phenylmethoxycarbonyl)amino]acetyl]amino]acetyl]amino]acetyl]amino]acetate
CID 177128218
ethyl 2-[methyl-(2-phenylacetyl)amino]acetate
CID 10489936
benzyl 2-bis(phenylmethoxy)phosphorylacetate
CID 87986424
azanium (2-oxo-2-phenylmethoxyethyl)phosphonic acid
CID 21123143
(2-oxo-2-phenylmethoxyethyl) 2-methoxyacetate
CID 20645227
1-bis(phenylmethoxy)phosphorylethanone
CID 12524609
4-bis(phenylmethoxy)phosphoryloxybutyl acetate
CID 67987945
2-[carboxymethyl-[2-[carboxymethyl-(2-oxo-2-phenylmethoxyethyl)amino]ethyl]amino]acetic acid
CID 22072677
dibenzyl chloromethyl phosphate;ethane
CID 144742868
2-[methyl-[2-[(2-methyl-4-oxo-4-phenylmethoxybutan-2-yl)amino]acetyl]amino]acetic acid
CID 134541445

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[[2-bis(phenylmethoxy)phosphoryloxyacetyl]-methylamino]acetate?
The IUPAC name of benzyl 2-[[2-bis(phenylmethoxy)phosphoryloxyacetyl]-methylamino]acetate (CID 137471427) is benzyl 2-[[2-bis(phenylmethoxy)phosphoryloxyacetyl]-methylamino]acetate.
What is the SMILES notation for benzyl 2-[[2-bis(phenylmethoxy)phosphoryloxyacetyl]-methylamino]acetate?
The canonical SMILES for benzyl 2-[[2-bis(phenylmethoxy)phosphoryloxyacetyl]-methylamino]acetate is CN(CC(=O)OCc1ccccc1)C(=O)COP(=O)(OCc1ccccc1)OCc1ccccc1.
What is the InChIKey of benzyl 2-[[2-bis(phenylmethoxy)phosphoryloxyacetyl]-methylamino]acetate?
The InChIKey is CBUOMPDXLBODFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28NO7P/c1-27(17-26(29)31-18-22-11-5-2-6-12-22)25(28)21-34-35(30,32-19-23-13-7-3-8-14-23)33-20-24-15-9-4-10-16-24/h2-16H,17-21H2,1H3.
What are the key properties of benzyl 2-[[2-bis(phenylmethoxy)phosphoryloxyacetyl]-methylamino]acetate?
benzyl 2-[[2-bis(phenylmethoxy)phosphoryloxyacetyl]-methylamino]acetate has a molecular weight of 497.48 g/mol, XLogP of 4.75, 13 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[[2-bis(phenylmethoxy)phosphoryloxyacetyl]-methylamino]acetate is sourced from PubChem (CID 137471427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).