ethyl 3-[[2-[[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-prop-2-enylamino]-2-(3-methylphenyl)acetyl]amino]propanoate

C31H41N3O7 — CID 18067581

About ethyl 3-[[2-[[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-prop-2-enylamino]-2-(3-methylphenyl)acetyl]amino]propanoate

ethyl 3-[[2-[[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-prop-2-enylamino]-2-(3-methylphenyl)acetyl]amino]propanoate (PubChem CID 18067581) has the molecular formula C31H41N3O7 and a molecular weight of 567.68 g/mol. Its IUPAC name is ethyl 3-[[2-[[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-prop-2-enylamino]-2-(3-methylphenyl)acetyl]amino]propanoate.

Molecular Properties

• Compound Name: ethyl 3-[[2-[[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-prop-2-enylamino]-2-(3-methylphenyl)acetyl]amino]propanoate
• PubChem CID: 18067581
• Molecular Formula: C31H41N3O7
• Molecular Weight: 567.68 g/mol
• Exact Mass: 567.29
• IUPAC Name: ethyl 3-[[2-[[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-prop-2-enylamino]-2-(3-methylphenyl)acetyl]amino]propanoate
• SMILES: C=CCN(C(=O)C(Cc1ccc(O)cc1)NC(=O)OC(C)(C)C)C(C(=O)NCCC(=O)OCC)c1cccc(C)c1
• InChI: InChI=1S/C31H41N3O7/c1-7-18-34(27(23-11-9-10-21(3)19-23)28(37)32-17-16-26(36)40-8-2)29(38)25(33-30(39)41-31(4,5)6)20-22-12-14-24(35)15-13-22/h7,9-15,19,25,27,35H,1,8,16-18,20H2,2-6H3,(H,32,37)(H,33,39)
• InChIKey: ILWMHTMSRUHDPY-UHFFFAOYSA-N
• XLogP: 3.96
• TPSA: 134.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	567.68
LogP ≤ 5	3.96
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[2-[[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-prop-2-enylamino]-2-(3-methylphenyl)acetyl]amino]propanoate?

The IUPAC name of ethyl 3-[[2-[[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-prop-2-enylamino]-2-(3-methylphenyl)acetyl]amino]propanoate (CID 18067581) is ethyl 3-[[2-[[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-prop-2-enylamino]-2-(3-methylphenyl)acetyl]amino]propanoate.

What is the SMILES notation for ethyl 3-[[2-[[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-prop-2-enylamino]-2-(3-methylphenyl)acetyl]amino]propanoate?

The canonical SMILES for ethyl 3-[[2-[[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-prop-2-enylamino]-2-(3-methylphenyl)acetyl]amino]propanoate is C=CCN(C(=O)C(Cc1ccc(O)cc1)NC(=O)OC(C)(C)C)C(C(=O)NCCC(=O)OCC)c1cccc(C)c1.

What is the InChIKey of ethyl 3-[[2-[[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-prop-2-enylamino]-2-(3-methylphenyl)acetyl]amino]propanoate?

The InChIKey is ILWMHTMSRUHDPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H41N3O7/c1-7-18-34(27(23-11-9-10-21(3)19-23)28(37)32-17-16-26(36)40-8-2)29(38)25(33-30(39)41-31(4,5)6)20-22-12-14-24(35)15-13-22/h7,9-15,19,25,27,35H,1,8,16-18,20H2,2-6H3,(H,32,37)(H,33,39).

What are the key properties of ethyl 3-[[2-[[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-prop-2-enylamino]-2-(3-methylphenyl)acetyl]amino]propanoate?

ethyl 3-[[2-[[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-prop-2-enylamino]-2-(3-methylphenyl)acetyl]amino]propanoate has a molecular weight of 567.68 g/mol, XLogP of 3.96, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[[2-[[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-prop-2-enylamino]-2-(3-methylphenyl)acetyl]amino]propanoate is sourced from PubChem (CID 18067581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).