methyl 2-[2-[[2-(4-methoxy-3-prop-2-enylphenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]propanoylamino]-3-prop-2-enoxypropanoate

C28H41N3O8 — CID 123813275

About methyl 2-[2-[[2-(4-methoxy-3-prop-2-enylphenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]propanoylamino]-3-prop-2-enoxypropanoate

methyl 2-[2-[[2-(4-methoxy-3-prop-2-enylphenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]propanoylamino]-3-prop-2-enoxypropanoate (PubChem CID 123813275) has the molecular formula C28H41N3O8 and a molecular weight of 547.65 g/mol. Its IUPAC name is methyl 2-[2-[[2-(4-methoxy-3-prop-2-enylphenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]propanoylamino]-3-prop-2-enoxypropanoate.

Molecular Properties

• Compound Name: methyl 2-[2-[[2-(4-methoxy-3-prop-2-enylphenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]propanoylamino]-3-prop-2-enoxypropanoate
• PubChem CID: 123813275
• Molecular Formula: C28H41N3O8
• Molecular Weight: 547.65 g/mol
• Exact Mass: 547.29
• IUPAC Name: methyl 2-[2-[[2-(4-methoxy-3-prop-2-enylphenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]propanoylamino]-3-prop-2-enoxypropanoate
• SMILES: C=CCOCC(NC(=O)C(C)NC(=O)C(c1ccc(OC)c(CC=C)c1)N(C)C(=O)OC(C)(C)C)C(=O)OC
• InChI: InChI=1S/C28H41N3O8/c1-10-12-19-16-20(13-14-22(19)36-8)23(31(7)27(35)39-28(4,5)6)25(33)29-18(3)24(32)30-21(26(34)37-9)17-38-15-11-2/h10-11,13-14,16,18,21,23H,1-2,12,15,17H2,3-9H3,(H,29,33)(H,30,32)
• InChIKey: JXNGUXNYAQBGET-UHFFFAOYSA-N
• XLogP: 2.70
• TPSA: 132.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.65
LogP ≤ 5	2.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[[2-(4-methoxy-3-prop-2-enylphenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]propanoylamino]-3-prop-2-enoxypropanoate?

The IUPAC name of methyl 2-[2-[[2-(4-methoxy-3-prop-2-enylphenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]propanoylamino]-3-prop-2-enoxypropanoate (CID 123813275) is methyl 2-[2-[[2-(4-methoxy-3-prop-2-enylphenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]propanoylamino]-3-prop-2-enoxypropanoate.

What is the SMILES notation for methyl 2-[2-[[2-(4-methoxy-3-prop-2-enylphenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]propanoylamino]-3-prop-2-enoxypropanoate?

The canonical SMILES for methyl 2-[2-[[2-(4-methoxy-3-prop-2-enylphenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]propanoylamino]-3-prop-2-enoxypropanoate is C=CCOCC(NC(=O)C(C)NC(=O)C(c1ccc(OC)c(CC=C)c1)N(C)C(=O)OC(C)(C)C)C(=O)OC.

What is the InChIKey of methyl 2-[2-[[2-(4-methoxy-3-prop-2-enylphenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]propanoylamino]-3-prop-2-enoxypropanoate?

The InChIKey is JXNGUXNYAQBGET-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H41N3O8/c1-10-12-19-16-20(13-14-22(19)36-8)23(31(7)27(35)39-28(4,5)6)25(33)29-18(3)24(32)30-21(26(34)37-9)17-38-15-11-2/h10-11,13-14,16,18,21,23H,1-2,12,15,17H2,3-9H3,(H,29,33)(H,30,32).

What are the key properties of methyl 2-[2-[[2-(4-methoxy-3-prop-2-enylphenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]propanoylamino]-3-prop-2-enoxypropanoate?

methyl 2-[2-[[2-(4-methoxy-3-prop-2-enylphenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]propanoylamino]-3-prop-2-enoxypropanoate has a molecular weight of 547.65 g/mol, XLogP of 2.70, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[2-[[2-(4-methoxy-3-prop-2-enylphenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]propanoylamino]-3-prop-2-enoxypropanoate is sourced from PubChem (CID 123813275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).