methyl 2-ethoxy-3-[3-[2-[heptyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl]propanoate

C26H43NO5 — CID 57438378

IUPACmethyl 2-ethoxy-3-[3-[2-[heptyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl]propanoate
SMILESCCCCCCCN(CCc1cccc(CC(OCC)C(=O)OC)c1)C(=O)OC(C)(C)C
InChIInChI=1S/C26H43NO5/c1-7-9-10-11-12-17-27(25(29)32-26(3,4)5)18-16-21-14-13-15-22(19-21)20-23(31-8-2)24(28)30-6/h13-15,19,23H,7-12,16-18,20H2,1-6H3
InChIKeyUVTHKPROIHJNOW-UHFFFAOYSA-N
MW449.63 g/mol
LogP5.56
Rot. Bonds14

About methyl 2-ethoxy-3-[3-[2-[heptyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl]propanoate

methyl 2-ethoxy-3-[3-[2-[heptyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl]propanoate (PubChem CID 57438378) has the molecular formula C26H43NO5 and a molecular weight of 449.63 g/mol. Its IUPAC name is methyl 2-ethoxy-3-[3-[2-[heptyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl]propanoate.

Molecular Properties

Compound Namemethyl 2-ethoxy-3-[3-[2-[heptyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl]propanoate
PubChem CID57438378
Molecular FormulaC26H43NO5
Molecular Weight449.63 g/mol
Exact Mass449.31
IUPAC Namemethyl 2-ethoxy-3-[3-[2-[heptyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl]propanoate
SMILESCCCCCCCN(CCc1cccc(CC(OCC)C(=O)OC)c1)C(=O)OC(C)(C)C
InChIInChI=1S/C26H43NO5/c1-7-9-10-11-12-17-27(25(29)32-26(3,4)5)18-16-21-14-13-15-22(19-21)20-23(31-8-2)24(28)30-6/h13-15,19,23H,7-12,16-18,20H2,1-6H3
InChIKeyUVTHKPROIHJNOW-UHFFFAOYSA-N
XLogP5.56
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.63
LogP ≤ 55.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-ethoxy-3-[3-[2-[heptyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl]propanoate?
The IUPAC name of methyl 2-ethoxy-3-[3-[2-[heptyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl]propanoate (CID 57438378) is methyl 2-ethoxy-3-[3-[2-[heptyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl]propanoate.
What is the SMILES notation for methyl 2-ethoxy-3-[3-[2-[heptyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl]propanoate?
The canonical SMILES for methyl 2-ethoxy-3-[3-[2-[heptyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl]propanoate is CCCCCCCN(CCc1cccc(CC(OCC)C(=O)OC)c1)C(=O)OC(C)(C)C.
What is the InChIKey of methyl 2-ethoxy-3-[3-[2-[heptyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl]propanoate?
The InChIKey is UVTHKPROIHJNOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H43NO5/c1-7-9-10-11-12-17-27(25(29)32-26(3,4)5)18-16-21-14-13-15-22(19-21)20-23(31-8-2)24(28)30-6/h13-15,19,23H,7-12,16-18,20H2,1-6H3.
What are the key properties of methyl 2-ethoxy-3-[3-[2-[heptyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl]propanoate?
methyl 2-ethoxy-3-[3-[2-[heptyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl]propanoate has a molecular weight of 449.63 g/mol, XLogP of 5.56, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-ethoxy-3-[3-[2-[heptyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl]propanoate is sourced from PubChem (CID 57438378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).