ethyl 3-[[2-(4-ethylphenyl)-2-[ethynyl-[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]propanoate

C25H35N3O7 — CID 18032916

About ethyl 3-[[2-(4-ethylphenyl)-2-[ethynyl-[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]propanoate

ethyl 3-[[2-(4-ethylphenyl)-2-[ethynyl-[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]propanoate (PubChem CID 18032916) has the molecular formula C25H35N3O7 and a molecular weight of 489.57 g/mol. Its IUPAC name is ethyl 3-[[2-(4-ethylphenyl)-2-[ethynyl-[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]propanoate.

Molecular Properties

• Compound Name: ethyl 3-[[2-(4-ethylphenyl)-2-[ethynyl-[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]propanoate
• PubChem CID: 18032916
• Molecular Formula: C25H35N3O7
• Molecular Weight: 489.57 g/mol
• Exact Mass: 489.25
• IUPAC Name: ethyl 3-[[2-(4-ethylphenyl)-2-[ethynyl-[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]propanoate
• SMILES: C#CN(C(=O)C(CO)NC(=O)OC(C)(C)C)C(C(=O)NCCC(=O)OCC)c1ccc(CC)cc1
• InChI: InChI=1S/C25H35N3O7/c1-7-17-10-12-18(13-11-17)21(22(31)26-15-14-20(30)34-9-3)28(8-2)23(32)19(16-29)27-24(33)35-25(4,5)6/h2,10-13,19,21,29H,7,9,14-16H2,1,3-6H3,(H,26,31)(H,27,33)
• InChIKey: HHCIFZIAEHZHLD-UHFFFAOYSA-N
• XLogP: 1.66
• 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	489.57
LogP ≤ 5	1.66
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[2-(4-ethylphenyl)-2-[ethynyl-[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]propanoate?

The IUPAC name of ethyl 3-[[2-(4-ethylphenyl)-2-[ethynyl-[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]propanoate (CID 18032916) is ethyl 3-[[2-(4-ethylphenyl)-2-[ethynyl-[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]propanoate.

What is the SMILES notation for ethyl 3-[[2-(4-ethylphenyl)-2-[ethynyl-[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]propanoate?

The canonical SMILES for ethyl 3-[[2-(4-ethylphenyl)-2-[ethynyl-[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]propanoate is C#CN(C(=O)C(CO)NC(=O)OC(C)(C)C)C(C(=O)NCCC(=O)OCC)c1ccc(CC)cc1.

What is the InChIKey of ethyl 3-[[2-(4-ethylphenyl)-2-[ethynyl-[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]propanoate?

The InChIKey is HHCIFZIAEHZHLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N3O7/c1-7-17-10-12-18(13-11-17)21(22(31)26-15-14-20(30)34-9-3)28(8-2)23(32)19(16-29)27-24(33)35-25(4,5)6/h2,10-13,19,21,29H,7,9,14-16H2,1,3-6H3,(H,26,31)(H,27,33).

What are the key properties of ethyl 3-[[2-(4-ethylphenyl)-2-[ethynyl-[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]propanoate?

ethyl 3-[[2-(4-ethylphenyl)-2-[ethynyl-[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]propanoate has a molecular weight of 489.57 g/mol, XLogP of 1.66, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[[2-(4-ethylphenyl)-2-[ethynyl-[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]propanoate is sourced from PubChem (CID 18032916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).