methyl 2-[[2-(2-hydroxyphenyl)-2-[2-methylbutan-2-yl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]acetyl]amino]acetate

C26H41N3O7 — CID 18042187

About methyl 2-[[2-(2-hydroxyphenyl)-2-[2-methylbutan-2-yl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]acetyl]amino]acetate

methyl 2-[[2-(2-hydroxyphenyl)-2-[2-methylbutan-2-yl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]acetyl]amino]acetate (PubChem CID 18042187) has the molecular formula C26H41N3O7 and a molecular weight of 507.63 g/mol. Its IUPAC name is methyl 2-[[2-(2-hydroxyphenyl)-2-[2-methylbutan-2-yl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]acetyl]amino]acetate.

Molecular Properties

• Compound Name: methyl 2-[[2-(2-hydroxyphenyl)-2-[2-methylbutan-2-yl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]acetyl]amino]acetate
• PubChem CID: 18042187
• Molecular Formula: C26H41N3O7
• Molecular Weight: 507.63 g/mol
• Exact Mass: 507.29
• IUPAC Name: methyl 2-[[2-(2-hydroxyphenyl)-2-[2-methylbutan-2-yl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]acetyl]amino]acetate
• SMILES: CCC(C)(C)N(C(=O)C(NC(=O)OC(C)(C)C)C(C)C)C(C(=O)NCC(=O)OC)c1ccccc1O
• InChI: InChI=1S/C26H41N3O7/c1-10-26(7,8)29(23(33)20(16(2)3)28-24(34)36-25(4,5)6)21(17-13-11-12-14-18(17)30)22(32)27-15-19(31)35-9/h11-14,16,20-21,30H,10,15H2,1-9H3,(H,27,32)(H,28,34)
• InChIKey: SBLYWXMWJZOKRL-UHFFFAOYSA-N
• XLogP: 3.29
• TPSA: 134.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.63
LogP ≤ 5	3.29
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-(2-hydroxyphenyl)-2-[2-methylbutan-2-yl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]acetyl]amino]acetate?

The IUPAC name of methyl 2-[[2-(2-hydroxyphenyl)-2-[2-methylbutan-2-yl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]acetyl]amino]acetate (CID 18042187) is methyl 2-[[2-(2-hydroxyphenyl)-2-[2-methylbutan-2-yl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]acetyl]amino]acetate.

What is the SMILES notation for methyl 2-[[2-(2-hydroxyphenyl)-2-[2-methylbutan-2-yl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]acetyl]amino]acetate?

The canonical SMILES for methyl 2-[[2-(2-hydroxyphenyl)-2-[2-methylbutan-2-yl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]acetyl]amino]acetate is CCC(C)(C)N(C(=O)C(NC(=O)OC(C)(C)C)C(C)C)C(C(=O)NCC(=O)OC)c1ccccc1O.

What is the InChIKey of methyl 2-[[2-(2-hydroxyphenyl)-2-[2-methylbutan-2-yl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]acetyl]amino]acetate?

The InChIKey is SBLYWXMWJZOKRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H41N3O7/c1-10-26(7,8)29(23(33)20(16(2)3)28-24(34)36-25(4,5)6)21(17-13-11-12-14-18(17)30)22(32)27-15-19(31)35-9/h11-14,16,20-21,30H,10,15H2,1-9H3,(H,27,32)(H,28,34).

What are the key properties of methyl 2-[[2-(2-hydroxyphenyl)-2-[2-methylbutan-2-yl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]acetyl]amino]acetate?

methyl 2-[[2-(2-hydroxyphenyl)-2-[2-methylbutan-2-yl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]acetyl]amino]acetate has a molecular weight of 507.63 g/mol, XLogP of 3.29, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[2-(2-hydroxyphenyl)-2-[2-methylbutan-2-yl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]acetyl]amino]acetate is sourced from PubChem (CID 18042187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).