methyl 2-[[2-(2,5-dimethylphenyl)-2-[ethynyl-[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]acetate

C23H31N3O7 — CID 18033022

About methyl 2-[[2-(2,5-dimethylphenyl)-2-[ethynyl-[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]acetate

methyl 2-[[2-(2,5-dimethylphenyl)-2-[ethynyl-[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]acetate (PubChem CID 18033022) has the molecular formula C23H31N3O7 and a molecular weight of 461.52 g/mol. Its IUPAC name is methyl 2-[[2-(2,5-dimethylphenyl)-2-[ethynyl-[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]acetate.

Molecular Properties

• Compound Name: methyl 2-[[2-(2,5-dimethylphenyl)-2-[ethynyl-[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]acetate
• PubChem CID: 18033022
• Molecular Formula: C23H31N3O7
• Molecular Weight: 461.52 g/mol
• Exact Mass: 461.22
• IUPAC Name: methyl 2-[[2-(2,5-dimethylphenyl)-2-[ethynyl-[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]acetate
• SMILES: C#CN(C(=O)C(CO)NC(=O)OC(C)(C)C)C(C(=O)NCC(=O)OC)c1cc(C)ccc1C
• InChI: InChI=1S/C23H31N3O7/c1-8-26(21(30)17(13-27)25-22(31)33-23(4,5)6)19(20(29)24-12-18(28)32-7)16-11-14(2)9-10-15(16)3/h1,9-11,17,19,27H,12-13H2,2-7H3,(H,24,29)(H,25,31)
• InChIKey: JBIFAEBFPCFPIG-UHFFFAOYSA-N
• XLogP: 0.94
• TPSA: 134.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	461.52
LogP ≤ 5	0.94
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-(2,5-dimethylphenyl)-2-[ethynyl-[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]acetate?

The IUPAC name of methyl 2-[[2-(2,5-dimethylphenyl)-2-[ethynyl-[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]acetate (CID 18033022) is methyl 2-[[2-(2,5-dimethylphenyl)-2-[ethynyl-[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]acetate.

What is the SMILES notation for methyl 2-[[2-(2,5-dimethylphenyl)-2-[ethynyl-[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]acetate?

The canonical SMILES for methyl 2-[[2-(2,5-dimethylphenyl)-2-[ethynyl-[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]acetate is C#CN(C(=O)C(CO)NC(=O)OC(C)(C)C)C(C(=O)NCC(=O)OC)c1cc(C)ccc1C.

What is the InChIKey of methyl 2-[[2-(2,5-dimethylphenyl)-2-[ethynyl-[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]acetate?

The InChIKey is JBIFAEBFPCFPIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O7/c1-8-26(21(30)17(13-27)25-22(31)33-23(4,5)6)19(20(29)24-12-18(28)32-7)16-11-14(2)9-10-15(16)3/h1,9-11,17,19,27H,12-13H2,2-7H3,(H,24,29)(H,25,31).

What are the key properties of methyl 2-[[2-(2,5-dimethylphenyl)-2-[ethynyl-[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]acetate?

methyl 2-[[2-(2,5-dimethylphenyl)-2-[ethynyl-[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]acetate has a molecular weight of 461.52 g/mol, XLogP of 0.94, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[2-(2,5-dimethylphenyl)-2-[ethynyl-[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]acetate is sourced from PubChem (CID 18033022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).