ethyl 2-fluoro-2-[(2-methylpropan-2-yl)oxycarbonyl-[(2-methylpropan-2-yl)oxycarbonylamino]amino]-3-oxo-3-phenylpropanoate

C21H29FN2O7 — CID 135061280

IUPACethyl 2-fluoro-2-[(2-methylpropan-2-yl)oxycarbonyl-[(2-methylpropan-2-yl)oxycarbonylamino]amino]-3-oxo-3-phenylpropanoate
SMILESCCOC(=O)C(F)(C(=O)c1ccccc1)N(NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C21H29FN2O7/c1-8-29-16(26)21(22,15(25)14-12-10-9-11-13-14)24(18(28)31-20(5,6)7)23-17(27)30-19(2,3)4/h9-13H,8H2,1-7H3,(H,23,27)
InChIKeyQSZGLMYOTAUSGX-UHFFFAOYSA-N
MW440.47 g/mol
LogP3.78
Rot. Bonds5

About ethyl 2-fluoro-2-[(2-methylpropan-2-yl)oxycarbonyl-[(2-methylpropan-2-yl)oxycarbonylamino]amino]-3-oxo-3-phenylpropanoate

ethyl 2-fluoro-2-[(2-methylpropan-2-yl)oxycarbonyl-[(2-methylpropan-2-yl)oxycarbonylamino]amino]-3-oxo-3-phenylpropanoate (PubChem CID 135061280) has the molecular formula C21H29FN2O7 and a molecular weight of 440.47 g/mol. Its IUPAC name is ethyl 2-fluoro-2-[(2-methylpropan-2-yl)oxycarbonyl-[(2-methylpropan-2-yl)oxycarbonylamino]amino]-3-oxo-3-phenylpropanoate.

Molecular Properties

Compound Nameethyl 2-fluoro-2-[(2-methylpropan-2-yl)oxycarbonyl-[(2-methylpropan-2-yl)oxycarbonylamino]amino]-3-oxo-3-phenylpropanoate
PubChem CID135061280
Molecular FormulaC21H29FN2O7
Molecular Weight440.47 g/mol
Exact Mass440.20
IUPAC Nameethyl 2-fluoro-2-[(2-methylpropan-2-yl)oxycarbonyl-[(2-methylpropan-2-yl)oxycarbonylamino]amino]-3-oxo-3-phenylpropanoate
SMILESCCOC(=O)C(F)(C(=O)c1ccccc1)N(NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C21H29FN2O7/c1-8-29-16(26)21(22,15(25)14-12-10-9-11-13-14)24(18(28)31-20(5,6)7)23-17(27)30-19(2,3)4/h9-13H,8H2,1-7H3,(H,23,27)
InChIKeyQSZGLMYOTAUSGX-UHFFFAOYSA-N
XLogP3.78
TPSA111.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.47
LogP ≤ 53.78
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': 'N-C-halo', '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-fluoro-2-[(2-methylpropan-2-yl)oxycarbonyl-[(2-methylpropan-2-yl)oxycarbonylamino]amino]-3-oxo-3-phenylpropanoate?
The IUPAC name of ethyl 2-fluoro-2-[(2-methylpropan-2-yl)oxycarbonyl-[(2-methylpropan-2-yl)oxycarbonylamino]amino]-3-oxo-3-phenylpropanoate (CID 135061280) is ethyl 2-fluoro-2-[(2-methylpropan-2-yl)oxycarbonyl-[(2-methylpropan-2-yl)oxycarbonylamino]amino]-3-oxo-3-phenylpropanoate.
What is the SMILES notation for ethyl 2-fluoro-2-[(2-methylpropan-2-yl)oxycarbonyl-[(2-methylpropan-2-yl)oxycarbonylamino]amino]-3-oxo-3-phenylpropanoate?
The canonical SMILES for ethyl 2-fluoro-2-[(2-methylpropan-2-yl)oxycarbonyl-[(2-methylpropan-2-yl)oxycarbonylamino]amino]-3-oxo-3-phenylpropanoate is CCOC(=O)C(F)(C(=O)c1ccccc1)N(NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C.
What is the InChIKey of ethyl 2-fluoro-2-[(2-methylpropan-2-yl)oxycarbonyl-[(2-methylpropan-2-yl)oxycarbonylamino]amino]-3-oxo-3-phenylpropanoate?
The InChIKey is QSZGLMYOTAUSGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29FN2O7/c1-8-29-16(26)21(22,15(25)14-12-10-9-11-13-14)24(18(28)31-20(5,6)7)23-17(27)30-19(2,3)4/h9-13H,8H2,1-7H3,(H,23,27).
What are the key properties of ethyl 2-fluoro-2-[(2-methylpropan-2-yl)oxycarbonyl-[(2-methylpropan-2-yl)oxycarbonylamino]amino]-3-oxo-3-phenylpropanoate?
ethyl 2-fluoro-2-[(2-methylpropan-2-yl)oxycarbonyl-[(2-methylpropan-2-yl)oxycarbonylamino]amino]-3-oxo-3-phenylpropanoate has a molecular weight of 440.47 g/mol, XLogP of 3.78, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-fluoro-2-[(2-methylpropan-2-yl)oxycarbonyl-[(2-methylpropan-2-yl)oxycarbonylamino]amino]-3-oxo-3-phenylpropanoate is sourced from PubChem (CID 135061280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).