methyl 2-[[2-(3,4-dimethylphenyl)-2-[[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-prop-2-enylamino]acetyl]amino]acetate

C24H35N3O7 — CID 18033562

About methyl 2-[[2-(3,4-dimethylphenyl)-2-[[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-prop-2-enylamino]acetyl]amino]acetate

methyl 2-[[2-(3,4-dimethylphenyl)-2-[[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-prop-2-enylamino]acetyl]amino]acetate (PubChem CID 18033562) has the molecular formula C24H35N3O7 and a molecular weight of 477.56 g/mol. Its IUPAC name is methyl 2-[[2-(3,4-dimethylphenyl)-2-[[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-prop-2-enylamino]acetyl]amino]acetate.

Molecular Properties

• Compound Name: methyl 2-[[2-(3,4-dimethylphenyl)-2-[[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-prop-2-enylamino]acetyl]amino]acetate
• PubChem CID: 18033562
• Molecular Formula: C24H35N3O7
• Molecular Weight: 477.56 g/mol
• Exact Mass: 477.25
• IUPAC Name: methyl 2-[[2-(3,4-dimethylphenyl)-2-[[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-prop-2-enylamino]acetyl]amino]acetate
• SMILES: C=CCN(C(=O)C(CO)NC(=O)OC(C)(C)C)C(C(=O)NCC(=O)OC)c1ccc(C)c(C)c1
• InChI: InChI=1S/C24H35N3O7/c1-8-11-27(22(31)18(14-28)26-23(32)34-24(4,5)6)20(21(30)25-13-19(29)33-7)17-10-9-15(2)16(3)12-17/h8-10,12,18,20,28H,1,11,13-14H2,2-7H3,(H,25,30)(H,26,32)
• InChIKey: LBMUOSJEMGHKKU-UHFFFAOYSA-N
• XLogP: 1.53
• TPSA: 134.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	477.56
LogP ≤ 5	1.53
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of methyl 2-[[2-(3,4-dimethylphenyl)-2-[[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-prop-2-enylamino]acetyl]amino]acetate (CID 18033562) is methyl 2-[[2-(3,4-dimethylphenyl)-2-[[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-prop-2-enylamino]acetyl]amino]acetate.

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

The canonical SMILES for methyl 2-[[2-(3,4-dimethylphenyl)-2-[[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-prop-2-enylamino]acetyl]amino]acetate is C=CCN(C(=O)C(CO)NC(=O)OC(C)(C)C)C(C(=O)NCC(=O)OC)c1ccc(C)c(C)c1.

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

The InChIKey is LBMUOSJEMGHKKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35N3O7/c1-8-11-27(22(31)18(14-28)26-23(32)34-24(4,5)6)20(21(30)25-13-19(29)33-7)17-10-9-15(2)16(3)12-17/h8-10,12,18,20,28H,1,11,13-14H2,2-7H3,(H,25,30)(H,26,32).

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

methyl 2-[[2-(3,4-dimethylphenyl)-2-[[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-prop-2-enylamino]acetyl]amino]acetate has a molecular weight of 477.56 g/mol, XLogP of 1.53, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[2-(3,4-dimethylphenyl)-2-[[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-prop-2-enylamino]acetyl]amino]acetate is sourced from PubChem (CID 18033562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).