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

C24H35N3O6 — CID 18010702

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

methyl 2-[[2-(3,5-dimethylphenyl)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl-prop-2-enylamino]acetyl]amino]acetate (PubChem CID 18010702) has the molecular formula C24H35N3O6 and a molecular weight of 461.56 g/mol. Its IUPAC name is methyl 2-[[2-(3,5-dimethylphenyl)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl-prop-2-enylamino]acetyl]amino]acetate.

Molecular Properties

• Compound Name: methyl 2-[[2-(3,5-dimethylphenyl)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl-prop-2-enylamino]acetyl]amino]acetate
• PubChem CID: 18010702
• Molecular Formula: C24H35N3O6
• Molecular Weight: 461.56 g/mol
• Exact Mass: 461.25
• IUPAC Name: methyl 2-[[2-(3,5-dimethylphenyl)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl-prop-2-enylamino]acetyl]amino]acetate
• SMILES: C=CCN(C(=O)C(C)NC(=O)OC(C)(C)C)C(C(=O)NCC(=O)OC)c1cc(C)cc(C)c1
• InChI: InChI=1S/C24H35N3O6/c1-9-10-27(22(30)17(4)26-23(31)33-24(5,6)7)20(21(29)25-14-19(28)32-8)18-12-15(2)11-16(3)13-18/h9,11-13,17,20H,1,10,14H2,2-8H3,(H,25,29)(H,26,31)
• InChIKey: DHGWCABFIHEHOG-UHFFFAOYSA-N
• XLogP: 2.56
• TPSA: 114.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	461.56
LogP ≤ 5	2.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-(3,5-dimethylphenyl)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl-prop-2-enylamino]acetyl]amino]acetate?

The IUPAC name of methyl 2-[[2-(3,5-dimethylphenyl)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl-prop-2-enylamino]acetyl]amino]acetate (CID 18010702) is methyl 2-[[2-(3,5-dimethylphenyl)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl-prop-2-enylamino]acetyl]amino]acetate.

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

The canonical SMILES for methyl 2-[[2-(3,5-dimethylphenyl)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl-prop-2-enylamino]acetyl]amino]acetate is C=CCN(C(=O)C(C)NC(=O)OC(C)(C)C)C(C(=O)NCC(=O)OC)c1cc(C)cc(C)c1.

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

The InChIKey is DHGWCABFIHEHOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35N3O6/c1-9-10-27(22(30)17(4)26-23(31)33-24(5,6)7)20(21(29)25-14-19(28)32-8)18-12-15(2)11-16(3)13-18/h9,11-13,17,20H,1,10,14H2,2-8H3,(H,25,29)(H,26,31).

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

methyl 2-[[2-(3,5-dimethylphenyl)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl-prop-2-enylamino]acetyl]amino]acetate has a molecular weight of 461.56 g/mol, XLogP of 2.56, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[2-(3,5-dimethylphenyl)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl-prop-2-enylamino]acetyl]amino]acetate is sourced from PubChem (CID 18010702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).