methyl 2-[[2-[hexyl-[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-phenylacetyl]amino]acetate

C31H43N3O7 — CID 18211349

About methyl 2-[[2-[hexyl-[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-phenylacetyl]amino]acetate

methyl 2-[[2-[hexyl-[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-phenylacetyl]amino]acetate (PubChem CID 18211349) has the molecular formula C31H43N3O7 and a molecular weight of 569.70 g/mol. Its IUPAC name is methyl 2-[[2-[hexyl-[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-phenylacetyl]amino]acetate.

Molecular Properties

• Compound Name: methyl 2-[[2-[hexyl-[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-phenylacetyl]amino]acetate
• PubChem CID: 18211349
• Molecular Formula: C31H43N3O7
• Molecular Weight: 569.70 g/mol
• Exact Mass: 569.31
• IUPAC Name: methyl 2-[[2-[hexyl-[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-phenylacetyl]amino]acetate
• SMILES: CCCCCCN(C(=O)C(Cc1ccc(O)cc1)NC(=O)OC(C)(C)C)C(C(=O)NCC(=O)OC)c1ccccc1
• InChI: InChI=1S/C31H43N3O7/c1-6-7-8-12-19-34(27(23-13-10-9-11-14-23)28(37)32-21-26(36)40-5)29(38)25(33-30(39)41-31(2,3)4)20-22-15-17-24(35)18-16-22/h9-11,13-18,25,27,35H,6-8,12,19-21H2,1-5H3,(H,32,37)(H,33,39)
• InChIKey: HDFAWINPFNLTRT-UHFFFAOYSA-N
• XLogP: 4.27
• TPSA: 134.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	569.70
LogP ≤ 5	4.27
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of methyl 2-[[2-[hexyl-[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-phenylacetyl]amino]acetate (CID 18211349) is methyl 2-[[2-[hexyl-[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-phenylacetyl]amino]acetate.

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

The canonical SMILES for methyl 2-[[2-[hexyl-[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-phenylacetyl]amino]acetate is CCCCCCN(C(=O)C(Cc1ccc(O)cc1)NC(=O)OC(C)(C)C)C(C(=O)NCC(=O)OC)c1ccccc1.

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

The InChIKey is HDFAWINPFNLTRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H43N3O7/c1-6-7-8-12-19-34(27(23-13-10-9-11-14-23)28(37)32-21-26(36)40-5)29(38)25(33-30(39)41-31(2,3)4)20-22-15-17-24(35)18-16-22/h9-11,13-18,25,27,35H,6-8,12,19-21H2,1-5H3,(H,32,37)(H,33,39).

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

methyl 2-[[2-[hexyl-[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-phenylacetyl]amino]acetate has a molecular weight of 569.70 g/mol, XLogP of 4.27, 14 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[2-[hexyl-[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-phenylacetyl]amino]acetate is sourced from PubChem (CID 18211349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).