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

C22H29N3O7 — CID 18032797

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

methyl 2-[[2-[ethynyl-[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(2-methylphenyl)acetyl]amino]acetate (PubChem CID 18032797) has the molecular formula C22H29N3O7 and a molecular weight of 447.49 g/mol. Its IUPAC name is methyl 2-[[2-[ethynyl-[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(2-methylphenyl)acetyl]amino]acetate.

Molecular Properties

• Compound Name: methyl 2-[[2-[ethynyl-[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(2-methylphenyl)acetyl]amino]acetate
• PubChem CID: 18032797
• Molecular Formula: C22H29N3O7
• Molecular Weight: 447.49 g/mol
• Exact Mass: 447.20
• IUPAC Name: methyl 2-[[2-[ethynyl-[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(2-methylphenyl)acetyl]amino]acetate
• SMILES: C#CN(C(=O)C(CO)NC(=O)OC(C)(C)C)C(C(=O)NCC(=O)OC)c1ccccc1C
• InChI: InChI=1S/C22H29N3O7/c1-7-25(20(29)16(13-26)24-21(30)32-22(3,4)5)18(15-11-9-8-10-14(15)2)19(28)23-12-17(27)31-6/h1,8-11,16,18,26H,12-13H2,2-6H3,(H,23,28)(H,24,30)
• InChIKey: WJQNNODOWSENRO-UHFFFAOYSA-N
• XLogP: 0.63
• TPSA: 134.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	447.49
LogP ≤ 5	0.63
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-[ethynyl-[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(2-methylphenyl)acetyl]amino]acetate?

The IUPAC name of methyl 2-[[2-[ethynyl-[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(2-methylphenyl)acetyl]amino]acetate (CID 18032797) is methyl 2-[[2-[ethynyl-[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(2-methylphenyl)acetyl]amino]acetate.

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

The canonical SMILES for methyl 2-[[2-[ethynyl-[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(2-methylphenyl)acetyl]amino]acetate is C#CN(C(=O)C(CO)NC(=O)OC(C)(C)C)C(C(=O)NCC(=O)OC)c1ccccc1C.

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

The InChIKey is WJQNNODOWSENRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O7/c1-7-25(20(29)16(13-26)24-21(30)32-22(3,4)5)18(15-11-9-8-10-14(15)2)19(28)23-12-17(27)31-6/h1,8-11,16,18,26H,12-13H2,2-6H3,(H,23,28)(H,24,30).

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

methyl 2-[[2-[ethynyl-[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(2-methylphenyl)acetyl]amino]acetate has a molecular weight of 447.49 g/mol, XLogP of 0.63, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[2-[ethynyl-[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(2-methylphenyl)acetyl]amino]acetate is sourced from PubChem (CID 18032797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).