ethyl 2-methyl-3-oxo-3-phenyl-2-[phenylmethoxycarbonyl(phenylmethoxycarbonylamino)amino]propanoate

C28H28N2O7 — CID 132596281

IUPACethyl 2-methyl-3-oxo-3-phenyl-2-[phenylmethoxycarbonyl(phenylmethoxycarbonylamino)amino]propanoate
SMILESCCOC(=O)C(C)(C(=O)c1ccccc1)N(NC(=O)OCc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C28H28N2O7/c1-3-35-25(32)28(2,24(31)23-17-11-6-12-18-23)30(27(34)37-20-22-15-9-5-10-16-22)29-26(33)36-19-21-13-7-4-8-14-21/h4-18H,3,19-20H2,1-2H3,(H,29,33)
InChIKeyIZLMZIVFTHZMSI-UHFFFAOYSA-N
MW504.54 g/mol
LogP4.67
Rot. Bonds9

About ethyl 2-methyl-3-oxo-3-phenyl-2-[phenylmethoxycarbonyl(phenylmethoxycarbonylamino)amino]propanoate

ethyl 2-methyl-3-oxo-3-phenyl-2-[phenylmethoxycarbonyl(phenylmethoxycarbonylamino)amino]propanoate (PubChem CID 132596281) has the molecular formula C28H28N2O7 and a molecular weight of 504.54 g/mol. Its IUPAC name is ethyl 2-methyl-3-oxo-3-phenyl-2-[phenylmethoxycarbonyl(phenylmethoxycarbonylamino)amino]propanoate.

Molecular Properties

Compound Nameethyl 2-methyl-3-oxo-3-phenyl-2-[phenylmethoxycarbonyl(phenylmethoxycarbonylamino)amino]propanoate
PubChem CID132596281
Molecular FormulaC28H28N2O7
Molecular Weight504.54 g/mol
Exact Mass504.19
IUPAC Nameethyl 2-methyl-3-oxo-3-phenyl-2-[phenylmethoxycarbonyl(phenylmethoxycarbonylamino)amino]propanoate
SMILESCCOC(=O)C(C)(C(=O)c1ccccc1)N(NC(=O)OCc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C28H28N2O7/c1-3-35-25(32)28(2,24(31)23-17-11-6-12-18-23)30(27(34)37-20-22-15-9-5-10-16-22)29-26(33)36-19-21-13-7-4-8-14-21/h4-18H,3,19-20H2,1-2H3,(H,29,33)
InChIKeyIZLMZIVFTHZMSI-UHFFFAOYSA-N
XLogP4.67
TPSA111.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.54
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-methyl-3-oxo-3-phenyl-2-[phenylmethoxycarbonyl(phenylmethoxycarbonylamino)amino]propanoate?
The IUPAC name of ethyl 2-methyl-3-oxo-3-phenyl-2-[phenylmethoxycarbonyl(phenylmethoxycarbonylamino)amino]propanoate (CID 132596281) is ethyl 2-methyl-3-oxo-3-phenyl-2-[phenylmethoxycarbonyl(phenylmethoxycarbonylamino)amino]propanoate.
What is the SMILES notation for ethyl 2-methyl-3-oxo-3-phenyl-2-[phenylmethoxycarbonyl(phenylmethoxycarbonylamino)amino]propanoate?
The canonical SMILES for ethyl 2-methyl-3-oxo-3-phenyl-2-[phenylmethoxycarbonyl(phenylmethoxycarbonylamino)amino]propanoate is CCOC(=O)C(C)(C(=O)c1ccccc1)N(NC(=O)OCc1ccccc1)C(=O)OCc1ccccc1.
What is the InChIKey of ethyl 2-methyl-3-oxo-3-phenyl-2-[phenylmethoxycarbonyl(phenylmethoxycarbonylamino)amino]propanoate?
The InChIKey is IZLMZIVFTHZMSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N2O7/c1-3-35-25(32)28(2,24(31)23-17-11-6-12-18-23)30(27(34)37-20-22-15-9-5-10-16-22)29-26(33)36-19-21-13-7-4-8-14-21/h4-18H,3,19-20H2,1-2H3,(H,29,33).
What are the key properties of ethyl 2-methyl-3-oxo-3-phenyl-2-[phenylmethoxycarbonyl(phenylmethoxycarbonylamino)amino]propanoate?
ethyl 2-methyl-3-oxo-3-phenyl-2-[phenylmethoxycarbonyl(phenylmethoxycarbonylamino)amino]propanoate has a molecular weight of 504.54 g/mol, XLogP of 4.67, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methyl-3-oxo-3-phenyl-2-[phenylmethoxycarbonyl(phenylmethoxycarbonylamino)amino]propanoate is sourced from PubChem (CID 132596281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).