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

C30H37N3O8 — CID 18067146

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

ethyl 3-[[2-[ethynyl-[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(2-hydroxy-3-methylphenyl)acetyl]amino]propanoate (PubChem CID 18067146) has the molecular formula C30H37N3O8 and a molecular weight of 567.64 g/mol. Its IUPAC name is ethyl 3-[[2-[ethynyl-[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(2-hydroxy-3-methylphenyl)acetyl]amino]propanoate.

Molecular Properties

• Compound Name: ethyl 3-[[2-[ethynyl-[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(2-hydroxy-3-methylphenyl)acetyl]amino]propanoate
• PubChem CID: 18067146
• Molecular Formula: C30H37N3O8
• Molecular Weight: 567.64 g/mol
• Exact Mass: 567.26
• IUPAC Name: ethyl 3-[[2-[ethynyl-[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(2-hydroxy-3-methylphenyl)acetyl]amino]propanoate
• SMILES: C#CN(C(=O)C(Cc1ccc(O)cc1)NC(=O)OC(C)(C)C)C(C(=O)NCCC(=O)OCC)c1cccc(C)c1O
• InChI: InChI=1S/C30H37N3O8/c1-7-33(25(22-11-9-10-19(3)26(22)36)27(37)31-17-16-24(35)40-8-2)28(38)23(32-29(39)41-30(4,5)6)18-20-12-14-21(34)15-13-20/h1,9-15,23,25,34,36H,8,16-18H2,2-6H3,(H,31,37)(H,32,39)
• InChIKey: MXLYOVFXUSMFKK-UHFFFAOYSA-N
• XLogP: 3.07
• TPSA: 154.50 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	567.64
LogP ≤ 5	3.07
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'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-[ethynyl-[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(2-hydroxy-3-methylphenyl)acetyl]amino]propanoate?

The IUPAC name of ethyl 3-[[2-[ethynyl-[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(2-hydroxy-3-methylphenyl)acetyl]amino]propanoate (CID 18067146) is ethyl 3-[[2-[ethynyl-[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(2-hydroxy-3-methylphenyl)acetyl]amino]propanoate.

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

The canonical SMILES for ethyl 3-[[2-[ethynyl-[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(2-hydroxy-3-methylphenyl)acetyl]amino]propanoate is C#CN(C(=O)C(Cc1ccc(O)cc1)NC(=O)OC(C)(C)C)C(C(=O)NCCC(=O)OCC)c1cccc(C)c1O.

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

The InChIKey is MXLYOVFXUSMFKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37N3O8/c1-7-33(25(22-11-9-10-19(3)26(22)36)27(37)31-17-16-24(35)40-8-2)28(38)23(32-29(39)41-30(4,5)6)18-20-12-14-21(34)15-13-20/h1,9-15,23,25,34,36H,8,16-18H2,2-6H3,(H,31,37)(H,32,39).

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

ethyl 3-[[2-[ethynyl-[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(2-hydroxy-3-methylphenyl)acetyl]amino]propanoate has a molecular weight of 567.64 g/mol, XLogP of 3.07, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[[2-[ethynyl-[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(2-hydroxy-3-methylphenyl)acetyl]amino]propanoate is sourced from PubChem (CID 18067146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).