ethyl 3-[[2-(3,4-dimethylphenyl)-2-[[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-prop-2-enylamino]acetyl]amino]propanoate

C26H39N3O7 — CID 18033561

About ethyl 3-[[2-(3,4-dimethylphenyl)-2-[[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-prop-2-enylamino]acetyl]amino]propanoate

ethyl 3-[[2-(3,4-dimethylphenyl)-2-[[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-prop-2-enylamino]acetyl]amino]propanoate (PubChem CID 18033561) has the molecular formula C26H39N3O7 and a molecular weight of 505.61 g/mol. Its IUPAC name is ethyl 3-[[2-(3,4-dimethylphenyl)-2-[[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-prop-2-enylamino]acetyl]amino]propanoate.

Molecular Properties

• Compound Name: ethyl 3-[[2-(3,4-dimethylphenyl)-2-[[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-prop-2-enylamino]acetyl]amino]propanoate
• PubChem CID: 18033561
• Molecular Formula: C26H39N3O7
• Molecular Weight: 505.61 g/mol
• Exact Mass: 505.28
• IUPAC Name: ethyl 3-[[2-(3,4-dimethylphenyl)-2-[[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-prop-2-enylamino]acetyl]amino]propanoate
• SMILES: C=CCN(C(=O)C(CO)NC(=O)OC(C)(C)C)C(C(=O)NCCC(=O)OCC)c1ccc(C)c(C)c1
• InChI: InChI=1S/C26H39N3O7/c1-8-14-29(24(33)20(16-30)28-25(34)36-26(5,6)7)22(19-11-10-17(3)18(4)15-19)23(32)27-13-12-21(31)35-9-2/h8,10-11,15,20,22,30H,1,9,12-14,16H2,2-7H3,(H,27,32)(H,28,34)
• InChIKey: GSNTXKWPABVQKX-UHFFFAOYSA-N
• XLogP: 2.31
• TPSA: 134.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.61
LogP ≤ 5	2.31
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-dimethylphenyl)-2-[[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-prop-2-enylamino]acetyl]amino]propanoate?

The IUPAC name of ethyl 3-[[2-(3,4-dimethylphenyl)-2-[[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-prop-2-enylamino]acetyl]amino]propanoate (CID 18033561) is ethyl 3-[[2-(3,4-dimethylphenyl)-2-[[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-prop-2-enylamino]acetyl]amino]propanoate.

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

The canonical SMILES for ethyl 3-[[2-(3,4-dimethylphenyl)-2-[[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-prop-2-enylamino]acetyl]amino]propanoate is C=CCN(C(=O)C(CO)NC(=O)OC(C)(C)C)C(C(=O)NCCC(=O)OCC)c1ccc(C)c(C)c1.

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

The InChIKey is GSNTXKWPABVQKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H39N3O7/c1-8-14-29(24(33)20(16-30)28-25(34)36-26(5,6)7)22(19-11-10-17(3)18(4)15-19)23(32)27-13-12-21(31)35-9-2/h8,10-11,15,20,22,30H,1,9,12-14,16H2,2-7H3,(H,27,32)(H,28,34).

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

ethyl 3-[[2-(3,4-dimethylphenyl)-2-[[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-prop-2-enylamino]acetyl]amino]propanoate has a molecular weight of 505.61 g/mol, XLogP of 2.31, 12 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-dimethylphenyl)-2-[[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-prop-2-enylamino]acetyl]amino]propanoate is sourced from PubChem (CID 18033561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).