methyl 2-[[2-[ethyl-[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(4-ethynylphenyl)acetyl]amino]acetate

C23H31N3O7 — CID 18032587

About methyl 2-[[2-[ethyl-[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(4-ethynylphenyl)acetyl]amino]acetate

methyl 2-[[2-[ethyl-[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(4-ethynylphenyl)acetyl]amino]acetate (PubChem CID 18032587) has the molecular formula C23H31N3O7 and a molecular weight of 461.52 g/mol. Its IUPAC name is methyl 2-[[2-[ethyl-[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(4-ethynylphenyl)acetyl]amino]acetate.

Molecular Properties

• Compound Name: methyl 2-[[2-[ethyl-[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(4-ethynylphenyl)acetyl]amino]acetate
• PubChem CID: 18032587
• Molecular Formula: C23H31N3O7
• Molecular Weight: 461.52 g/mol
• Exact Mass: 461.22
• IUPAC Name: methyl 2-[[2-[ethyl-[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(4-ethynylphenyl)acetyl]amino]acetate
• SMILES: C#Cc1ccc(C(C(=O)NCC(=O)OC)N(CC)C(=O)C(CO)NC(=O)OC(C)(C)C)cc1
• InChI: InChI=1S/C23H31N3O7/c1-7-15-9-11-16(12-10-15)19(20(29)24-13-18(28)32-6)26(8-2)21(30)17(14-27)25-22(31)33-23(3,4)5/h1,9-12,17,19,27H,8,13-14H2,2-6H3,(H,24,29)(H,25,31)
• InChIKey: YOYHDJWKSGSKCN-UHFFFAOYSA-N
• XLogP: 0.73
• TPSA: 134.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	461.52
LogP ≤ 5	0.73
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[ethyl-[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(4-ethynylphenyl)acetyl]amino]acetate?

The IUPAC name of methyl 2-[[2-[ethyl-[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(4-ethynylphenyl)acetyl]amino]acetate (CID 18032587) is methyl 2-[[2-[ethyl-[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(4-ethynylphenyl)acetyl]amino]acetate.

What is the SMILES notation for methyl 2-[[2-[ethyl-[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(4-ethynylphenyl)acetyl]amino]acetate?

The canonical SMILES for methyl 2-[[2-[ethyl-[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(4-ethynylphenyl)acetyl]amino]acetate is C#Cc1ccc(C(C(=O)NCC(=O)OC)N(CC)C(=O)C(CO)NC(=O)OC(C)(C)C)cc1.

What is the InChIKey of methyl 2-[[2-[ethyl-[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(4-ethynylphenyl)acetyl]amino]acetate?

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

What are the key properties of methyl 2-[[2-[ethyl-[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(4-ethynylphenyl)acetyl]amino]acetate?

methyl 2-[[2-[ethyl-[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(4-ethynylphenyl)acetyl]amino]acetate has a molecular weight of 461.52 g/mol, XLogP of 0.73, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[2-[ethyl-[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(4-ethynylphenyl)acetyl]amino]acetate is sourced from PubChem (CID 18032587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).