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

C29H35N3O7 — CID 18067177

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

methyl 2-[[2-(2,3-dimethylphenyl)-2-[ethynyl-[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]acetate (PubChem CID 18067177) has the molecular formula C29H35N3O7 and a molecular weight of 537.61 g/mol. Its IUPAC name is methyl 2-[[2-(2,3-dimethylphenyl)-2-[ethynyl-[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]acetate.

Molecular Properties

• Compound Name: methyl 2-[[2-(2,3-dimethylphenyl)-2-[ethynyl-[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]acetate
• PubChem CID: 18067177
• Molecular Formula: C29H35N3O7
• Molecular Weight: 537.61 g/mol
• Exact Mass: 537.25
• IUPAC Name: methyl 2-[[2-(2,3-dimethylphenyl)-2-[ethynyl-[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]acetate
• SMILES: C#CN(C(=O)C(Cc1ccc(O)cc1)NC(=O)OC(C)(C)C)C(C(=O)NCC(=O)OC)c1cccc(C)c1C
• InChI: InChI=1S/C29H35N3O7/c1-8-32(25(26(35)30-17-24(34)38-7)22-11-9-10-18(2)19(22)3)27(36)23(31-28(37)39-29(4,5)6)16-20-12-14-21(33)15-13-20/h1,9-15,23,25,33H,16-17H2,2-7H3,(H,30,35)(H,31,37)
• InChIKey: UMWGBHZFWOHPKY-UHFFFAOYSA-N
• XLogP: 2.89
• TPSA: 134.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.61
LogP ≤ 5	2.89
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of methyl 2-[[2-(2,3-dimethylphenyl)-2-[ethynyl-[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]acetate (CID 18067177) is methyl 2-[[2-(2,3-dimethylphenyl)-2-[ethynyl-[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]acetate.

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

The canonical SMILES for methyl 2-[[2-(2,3-dimethylphenyl)-2-[ethynyl-[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]acetate is C#CN(C(=O)C(Cc1ccc(O)cc1)NC(=O)OC(C)(C)C)C(C(=O)NCC(=O)OC)c1cccc(C)c1C.

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

The InChIKey is UMWGBHZFWOHPKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N3O7/c1-8-32(25(26(35)30-17-24(34)38-7)22-11-9-10-18(2)19(22)3)27(36)23(31-28(37)39-29(4,5)6)16-20-12-14-21(33)15-13-20/h1,9-15,23,25,33H,16-17H2,2-7H3,(H,30,35)(H,31,37).

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

methyl 2-[[2-(2,3-dimethylphenyl)-2-[ethynyl-[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]acetate has a molecular weight of 537.61 g/mol, XLogP of 2.89, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[2-(2,3-dimethylphenyl)-2-[ethynyl-[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]acetate is sourced from PubChem (CID 18067177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).