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

C25H37N3O7 — CID 18010716

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

ethyl 3-[[2-(2-hydroxy-3-methylphenyl)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl-prop-2-enylamino]acetyl]amino]propanoate (PubChem CID 18010716) has the molecular formula C25H37N3O7 and a molecular weight of 491.59 g/mol. Its IUPAC name is ethyl 3-[[2-(2-hydroxy-3-methylphenyl)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl-prop-2-enylamino]acetyl]amino]propanoate.

Molecular Properties

• Compound Name: ethyl 3-[[2-(2-hydroxy-3-methylphenyl)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl-prop-2-enylamino]acetyl]amino]propanoate
• PubChem CID: 18010716
• Molecular Formula: C25H37N3O7
• Molecular Weight: 491.59 g/mol
• Exact Mass: 491.26
• IUPAC Name: ethyl 3-[[2-(2-hydroxy-3-methylphenyl)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl-prop-2-enylamino]acetyl]amino]propanoate
• SMILES: C=CCN(C(=O)C(C)NC(=O)OC(C)(C)C)C(C(=O)NCCC(=O)OCC)c1cccc(C)c1O
• InChI: InChI=1S/C25H37N3O7/c1-8-15-28(23(32)17(4)27-24(33)35-25(5,6)7)20(18-12-10-11-16(3)21(18)30)22(31)26-14-13-19(29)34-9-2/h8,10-12,17,20,30H,1,9,13-15H2,2-7H3,(H,26,31)(H,27,33)
• InChIKey: ZTCOZNIZTVKKTL-UHFFFAOYSA-N
• XLogP: 2.74
• TPSA: 134.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	491.59
LogP ≤ 5	2.74
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of ethyl 3-[[2-(2-hydroxy-3-methylphenyl)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl-prop-2-enylamino]acetyl]amino]propanoate (CID 18010716) is ethyl 3-[[2-(2-hydroxy-3-methylphenyl)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl-prop-2-enylamino]acetyl]amino]propanoate.

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

The canonical SMILES for ethyl 3-[[2-(2-hydroxy-3-methylphenyl)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl-prop-2-enylamino]acetyl]amino]propanoate is C=CCN(C(=O)C(C)NC(=O)OC(C)(C)C)C(C(=O)NCCC(=O)OCC)c1cccc(C)c1O.

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

The InChIKey is ZTCOZNIZTVKKTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37N3O7/c1-8-15-28(23(32)17(4)27-24(33)35-25(5,6)7)20(18-12-10-11-16(3)21(18)30)22(31)26-14-13-19(29)34-9-2/h8,10-12,17,20,30H,1,9,13-15H2,2-7H3,(H,26,31)(H,27,33).

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

ethyl 3-[[2-(2-hydroxy-3-methylphenyl)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl-prop-2-enylamino]acetyl]amino]propanoate has a molecular weight of 491.59 g/mol, XLogP of 2.74, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[[2-(2-hydroxy-3-methylphenyl)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl-prop-2-enylamino]acetyl]amino]propanoate is sourced from PubChem (CID 18010716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).