ethyl 4-[(2-dimethoxyphosphoryloxy-3-phenylpropanoyl)amino]benzoate

C20H24NO7P — CID 57174211

IUPACethyl 4-[(2-dimethoxyphosphoryloxy-3-phenylpropanoyl)amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)C(Cc2ccccc2)OP(=O)(OC)OC)cc1
InChIInChI=1S/C20H24NO7P/c1-4-27-20(23)16-10-12-17(13-11-16)21-19(22)18(28-29(24,25-2)26-3)14-15-8-6-5-7-9-15/h5-13,18H,4,14H2,1-3H3,(H,21,22)
InChIKeyAZQURSPVFNWTRB-UHFFFAOYSA-N
MW421.39 g/mol
LogP3.83
Rot. Bonds10

About ethyl 4-[(2-dimethoxyphosphoryloxy-3-phenylpropanoyl)amino]benzoate

ethyl 4-[(2-dimethoxyphosphoryloxy-3-phenylpropanoyl)amino]benzoate (PubChem CID 57174211) has the molecular formula C20H24NO7P and a molecular weight of 421.39 g/mol. Its IUPAC name is ethyl 4-[(2-dimethoxyphosphoryloxy-3-phenylpropanoyl)amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[(2-dimethoxyphosphoryloxy-3-phenylpropanoyl)amino]benzoate
PubChem CID57174211
Molecular FormulaC20H24NO7P
Molecular Weight421.39 g/mol
Exact Mass421.13
IUPAC Nameethyl 4-[(2-dimethoxyphosphoryloxy-3-phenylpropanoyl)amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)C(Cc2ccccc2)OP(=O)(OC)OC)cc1
InChIInChI=1S/C20H24NO7P/c1-4-27-20(23)16-10-12-17(13-11-16)21-19(22)18(28-29(24,25-2)26-3)14-15-8-6-5-7-9-15/h5-13,18H,4,14H2,1-3H3,(H,21,22)
InChIKeyAZQURSPVFNWTRB-UHFFFAOYSA-N
XLogP3.83
TPSA100.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.39
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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CID 145446038
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CID 2244064
methyl 4-[[(2R)-2-methyl-3-phenylpropanoyl]amino]benzoate
CID 160724491
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ethyl 4-[(2-amino-3-methoxypropanoyl)amino]benzoate
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CID 108866989

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(2-dimethoxyphosphoryloxy-3-phenylpropanoyl)amino]benzoate?
The IUPAC name of ethyl 4-[(2-dimethoxyphosphoryloxy-3-phenylpropanoyl)amino]benzoate (CID 57174211) is ethyl 4-[(2-dimethoxyphosphoryloxy-3-phenylpropanoyl)amino]benzoate.
What is the SMILES notation for ethyl 4-[(2-dimethoxyphosphoryloxy-3-phenylpropanoyl)amino]benzoate?
The canonical SMILES for ethyl 4-[(2-dimethoxyphosphoryloxy-3-phenylpropanoyl)amino]benzoate is CCOC(=O)c1ccc(NC(=O)C(Cc2ccccc2)OP(=O)(OC)OC)cc1.
What is the InChIKey of ethyl 4-[(2-dimethoxyphosphoryloxy-3-phenylpropanoyl)amino]benzoate?
The InChIKey is AZQURSPVFNWTRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24NO7P/c1-4-27-20(23)16-10-12-17(13-11-16)21-19(22)18(28-29(24,25-2)26-3)14-15-8-6-5-7-9-15/h5-13,18H,4,14H2,1-3H3,(H,21,22).
What are the key properties of ethyl 4-[(2-dimethoxyphosphoryloxy-3-phenylpropanoyl)amino]benzoate?
ethyl 4-[(2-dimethoxyphosphoryloxy-3-phenylpropanoyl)amino]benzoate has a molecular weight of 421.39 g/mol, XLogP of 3.83, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(2-dimethoxyphosphoryloxy-3-phenylpropanoyl)amino]benzoate is sourced from PubChem (CID 57174211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).