ethyl 2-[(2-ethoxy-2-oxoethyl)-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetate

C16H28N2O7 — CID 23544778

IUPACethyl 2-[(2-ethoxy-2-oxoethyl)-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetate
SMILESCCOC(=O)CN(CC(=O)OCC)C(=O)CCNC(=O)OC(C)(C)C
InChIInChI=1S/C16H28N2O7/c1-6-23-13(20)10-18(11-14(21)24-7-2)12(19)8-9-17-15(22)25-16(3,4)5/h6-11H2,1-5H3,(H,17,22)
InChIKeyIRCLGMVDXCVZAI-UHFFFAOYSA-N
MW360.41 g/mol
LogP0.86
Rot. Bonds9

About ethyl 2-[(2-ethoxy-2-oxoethyl)-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetate

ethyl 2-[(2-ethoxy-2-oxoethyl)-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetate (PubChem CID 23544778) has the molecular formula C16H28N2O7 and a molecular weight of 360.41 g/mol. Its IUPAC name is ethyl 2-[(2-ethoxy-2-oxoethyl)-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[(2-ethoxy-2-oxoethyl)-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetate
PubChem CID23544778
Molecular FormulaC16H28N2O7
Molecular Weight360.41 g/mol
Exact Mass360.19
IUPAC Nameethyl 2-[(2-ethoxy-2-oxoethyl)-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetate
SMILESCCOC(=O)CN(CC(=O)OCC)C(=O)CCNC(=O)OC(C)(C)C
InChIInChI=1S/C16H28N2O7/c1-6-23-13(20)10-18(11-14(21)24-7-2)12(19)8-9-17-15(22)25-16(3,4)5/h6-11H2,1-5H3,(H,17,22)
InChIKeyIRCLGMVDXCVZAI-UHFFFAOYSA-N
XLogP0.86
TPSA111.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.41
LogP ≤ 50.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2-ethoxy-2-oxoethyl)-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetate?
The IUPAC name of ethyl 2-[(2-ethoxy-2-oxoethyl)-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetate (CID 23544778) is ethyl 2-[(2-ethoxy-2-oxoethyl)-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetate.
What is the SMILES notation for ethyl 2-[(2-ethoxy-2-oxoethyl)-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetate?
The canonical SMILES for ethyl 2-[(2-ethoxy-2-oxoethyl)-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetate is CCOC(=O)CN(CC(=O)OCC)C(=O)CCNC(=O)OC(C)(C)C.
What is the InChIKey of ethyl 2-[(2-ethoxy-2-oxoethyl)-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetate?
The InChIKey is IRCLGMVDXCVZAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N2O7/c1-6-23-13(20)10-18(11-14(21)24-7-2)12(19)8-9-17-15(22)25-16(3,4)5/h6-11H2,1-5H3,(H,17,22).
What are the key properties of ethyl 2-[(2-ethoxy-2-oxoethyl)-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetate?
ethyl 2-[(2-ethoxy-2-oxoethyl)-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetate has a molecular weight of 360.41 g/mol, XLogP of 0.86, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2-ethoxy-2-oxoethyl)-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetate is sourced from PubChem (CID 23544778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).