methyl 2-[[2-[butyl-[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(3,4-dimethylphenyl)acetyl]amino]acetate

C31H43N3O7 — CID 18210434

About methyl 2-[[2-[butyl-[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(3,4-dimethylphenyl)acetyl]amino]acetate

methyl 2-[[2-[butyl-[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(3,4-dimethylphenyl)acetyl]amino]acetate (PubChem CID 18210434) has the molecular formula C31H43N3O7 and a molecular weight of 569.70 g/mol. Its IUPAC name is methyl 2-[[2-[butyl-[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(3,4-dimethylphenyl)acetyl]amino]acetate.

Molecular Properties

• Compound Name: methyl 2-[[2-[butyl-[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(3,4-dimethylphenyl)acetyl]amino]acetate
• PubChem CID: 18210434
• Molecular Formula: C31H43N3O7
• Molecular Weight: 569.70 g/mol
• Exact Mass: 569.31
• IUPAC Name: methyl 2-[[2-[butyl-[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(3,4-dimethylphenyl)acetyl]amino]acetate
• SMILES: CCCCN(C(=O)C(Cc1ccc(O)cc1)NC(=O)OC(C)(C)C)C(C(=O)NCC(=O)OC)c1ccc(C)c(C)c1
• InChI: InChI=1S/C31H43N3O7/c1-8-9-16-34(27(28(37)32-19-26(36)40-7)23-13-10-20(2)21(3)17-23)29(38)25(33-30(39)41-31(4,5)6)18-22-11-14-24(35)15-12-22/h10-15,17,25,27,35H,8-9,16,18-19H2,1-7H3,(H,32,37)(H,33,39)
• InChIKey: OJFXRLQOIAVVEL-UHFFFAOYSA-N
• XLogP: 4.10
• 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	569.70
LogP ≤ 5	4.10
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of methyl 2-[[2-[butyl-[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(3,4-dimethylphenyl)acetyl]amino]acetate (CID 18210434) is methyl 2-[[2-[butyl-[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(3,4-dimethylphenyl)acetyl]amino]acetate.

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

The canonical SMILES for methyl 2-[[2-[butyl-[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(3,4-dimethylphenyl)acetyl]amino]acetate is CCCCN(C(=O)C(Cc1ccc(O)cc1)NC(=O)OC(C)(C)C)C(C(=O)NCC(=O)OC)c1ccc(C)c(C)c1.

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

The InChIKey is OJFXRLQOIAVVEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H43N3O7/c1-8-9-16-34(27(28(37)32-19-26(36)40-7)23-13-10-20(2)21(3)17-23)29(38)25(33-30(39)41-31(4,5)6)18-22-11-14-24(35)15-12-22/h10-15,17,25,27,35H,8-9,16,18-19H2,1-7H3,(H,32,37)(H,33,39).

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

methyl 2-[[2-[butyl-[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(3,4-dimethylphenyl)acetyl]amino]acetate has a molecular weight of 569.70 g/mol, XLogP of 4.10, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[2-[butyl-[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(3,4-dimethylphenyl)acetyl]amino]acetate is sourced from PubChem (CID 18210434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).