ethyl 3-[[2-[hexyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(4-hydroxy-3-methylphenyl)acetyl]amino]propanoate

C28H45N3O7 — CID 18014226

About ethyl 3-[[2-[hexyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(4-hydroxy-3-methylphenyl)acetyl]amino]propanoate

ethyl 3-[[2-[hexyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(4-hydroxy-3-methylphenyl)acetyl]amino]propanoate (PubChem CID 18014226) has the molecular formula C28H45N3O7 and a molecular weight of 535.68 g/mol. Its IUPAC name is ethyl 3-[[2-[hexyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(4-hydroxy-3-methylphenyl)acetyl]amino]propanoate.

Molecular Properties

• Compound Name: ethyl 3-[[2-[hexyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(4-hydroxy-3-methylphenyl)acetyl]amino]propanoate
• PubChem CID: 18014226
• Molecular Formula: C28H45N3O7
• Molecular Weight: 535.68 g/mol
• Exact Mass: 535.33
• IUPAC Name: ethyl 3-[[2-[hexyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(4-hydroxy-3-methylphenyl)acetyl]amino]propanoate
• SMILES: CCCCCCN(C(=O)C(C)NC(=O)OC(C)(C)C)C(C(=O)NCCC(=O)OCC)c1ccc(O)c(C)c1
• InChI: InChI=1S/C28H45N3O7/c1-8-10-11-12-17-31(26(35)20(4)30-27(36)38-28(5,6)7)24(21-13-14-22(32)19(3)18-21)25(34)29-16-15-23(33)37-9-2/h13-14,18,20,24,32H,8-12,15-17H2,1-7H3,(H,29,34)(H,30,36)
• InChIKey: ZBEQXHVOFIJKGQ-UHFFFAOYSA-N
• XLogP: 4.13
• TPSA: 134.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.68
LogP ≤ 5	4.13
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[2-[hexyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(4-hydroxy-3-methylphenyl)acetyl]amino]propanoate?

The IUPAC name of ethyl 3-[[2-[hexyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(4-hydroxy-3-methylphenyl)acetyl]amino]propanoate (CID 18014226) is ethyl 3-[[2-[hexyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(4-hydroxy-3-methylphenyl)acetyl]amino]propanoate.

What is the SMILES notation for ethyl 3-[[2-[hexyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(4-hydroxy-3-methylphenyl)acetyl]amino]propanoate?

The canonical SMILES for ethyl 3-[[2-[hexyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(4-hydroxy-3-methylphenyl)acetyl]amino]propanoate is CCCCCCN(C(=O)C(C)NC(=O)OC(C)(C)C)C(C(=O)NCCC(=O)OCC)c1ccc(O)c(C)c1.

What is the InChIKey of ethyl 3-[[2-[hexyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(4-hydroxy-3-methylphenyl)acetyl]amino]propanoate?

The InChIKey is ZBEQXHVOFIJKGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H45N3O7/c1-8-10-11-12-17-31(26(35)20(4)30-27(36)38-28(5,6)7)24(21-13-14-22(32)19(3)18-21)25(34)29-16-15-23(33)37-9-2/h13-14,18,20,24,32H,8-12,15-17H2,1-7H3,(H,29,34)(H,30,36).

What are the key properties of ethyl 3-[[2-[hexyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(4-hydroxy-3-methylphenyl)acetyl]amino]propanoate?

ethyl 3-[[2-[hexyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(4-hydroxy-3-methylphenyl)acetyl]amino]propanoate has a molecular weight of 535.68 g/mol, XLogP of 4.13, 14 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[[2-[hexyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(4-hydroxy-3-methylphenyl)acetyl]amino]propanoate is sourced from PubChem (CID 18014226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).