methyl 2-[[2-[butan-2-yl-[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(3-ethenylphenyl)acetyl]amino]acetate

C31H41N3O7 — CID 18210629

About methyl 2-[[2-[butan-2-yl-[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(3-ethenylphenyl)acetyl]amino]acetate

methyl 2-[[2-[butan-2-yl-[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(3-ethenylphenyl)acetyl]amino]acetate (PubChem CID 18210629) has the molecular formula C31H41N3O7 and a molecular weight of 567.68 g/mol. Its IUPAC name is methyl 2-[[2-[butan-2-yl-[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(3-ethenylphenyl)acetyl]amino]acetate.

Molecular Properties

• Compound Name: methyl 2-[[2-[butan-2-yl-[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(3-ethenylphenyl)acetyl]amino]acetate
• PubChem CID: 18210629
• Molecular Formula: C31H41N3O7
• Molecular Weight: 567.68 g/mol
• Exact Mass: 567.29
• IUPAC Name: methyl 2-[[2-[butan-2-yl-[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(3-ethenylphenyl)acetyl]amino]acetate
• SMILES: C=Cc1cccc(C(C(=O)NCC(=O)OC)N(C(=O)C(Cc2ccc(O)cc2)NC(=O)OC(C)(C)C)C(C)CC)c1
• InChI: InChI=1S/C31H41N3O7/c1-8-20(3)34(27(28(37)32-19-26(36)40-7)23-12-10-11-21(9-2)17-23)29(38)25(33-30(39)41-31(4,5)6)18-22-13-15-24(35)16-14-22/h9-17,20,25,27,35H,2,8,18-19H2,1,3-7H3,(H,32,37)(H,33,39)
• InChIKey: BZHQFBNAWMCXAL-UHFFFAOYSA-N
• XLogP: 4.13
• TPSA: 134.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	567.68
LogP ≤ 5	4.13
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[butan-2-yl-[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(3-ethenylphenyl)acetyl]amino]acetate?

The IUPAC name of methyl 2-[[2-[butan-2-yl-[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(3-ethenylphenyl)acetyl]amino]acetate (CID 18210629) is methyl 2-[[2-[butan-2-yl-[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(3-ethenylphenyl)acetyl]amino]acetate.

What is the SMILES notation for methyl 2-[[2-[butan-2-yl-[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(3-ethenylphenyl)acetyl]amino]acetate?

The canonical SMILES for methyl 2-[[2-[butan-2-yl-[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(3-ethenylphenyl)acetyl]amino]acetate is C=Cc1cccc(C(C(=O)NCC(=O)OC)N(C(=O)C(Cc2ccc(O)cc2)NC(=O)OC(C)(C)C)C(C)CC)c1.

What is the InChIKey of methyl 2-[[2-[butan-2-yl-[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(3-ethenylphenyl)acetyl]amino]acetate?

The InChIKey is BZHQFBNAWMCXAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H41N3O7/c1-8-20(3)34(27(28(37)32-19-26(36)40-7)23-12-10-11-21(9-2)17-23)29(38)25(33-30(39)41-31(4,5)6)18-22-13-15-24(35)16-14-22/h9-17,20,25,27,35H,2,8,18-19H2,1,3-7H3,(H,32,37)(H,33,39).

What are the key properties of methyl 2-[[2-[butan-2-yl-[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(3-ethenylphenyl)acetyl]amino]acetate?

methyl 2-[[2-[butan-2-yl-[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(3-ethenylphenyl)acetyl]amino]acetate has a molecular weight of 567.68 g/mol, XLogP of 4.13, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[2-[butan-2-yl-[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(3-ethenylphenyl)acetyl]amino]acetate is sourced from PubChem (CID 18210629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).