ethyl 3-[[2-[ethyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-2-(2-hydroxy-3-methylphenyl)acetyl]amino]propanoate

C26H41N3O7 — CID 18038361

About ethyl 3-[[2-[ethyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-2-(2-hydroxy-3-methylphenyl)acetyl]amino]propanoate

ethyl 3-[[2-[ethyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-2-(2-hydroxy-3-methylphenyl)acetyl]amino]propanoate (PubChem CID 18038361) has the molecular formula C26H41N3O7 and a molecular weight of 507.63 g/mol. Its IUPAC name is ethyl 3-[[2-[ethyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-2-(2-hydroxy-3-methylphenyl)acetyl]amino]propanoate.

Molecular Properties

• Compound Name: ethyl 3-[[2-[ethyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-2-(2-hydroxy-3-methylphenyl)acetyl]amino]propanoate
• PubChem CID: 18038361
• Molecular Formula: C26H41N3O7
• Molecular Weight: 507.63 g/mol
• Exact Mass: 507.29
• IUPAC Name: ethyl 3-[[2-[ethyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-2-(2-hydroxy-3-methylphenyl)acetyl]amino]propanoate
• SMILES: CCOC(=O)CCNC(=O)C(c1cccc(C)c1O)N(CC)C(=O)C(NC(=O)OC(C)(C)C)C(C)C
• InChI: InChI=1S/C26H41N3O7/c1-9-29(24(33)20(16(3)4)28-25(34)36-26(6,7)8)21(18-13-11-12-17(5)22(18)31)23(32)27-15-14-19(30)35-10-2/h11-13,16,20-21,31H,9-10,14-15H2,1-8H3,(H,27,32)(H,28,34)
• InChIKey: SOCCZUXCNYZKFY-UHFFFAOYSA-N
• XLogP: 3.21
• TPSA: 134.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.63
LogP ≤ 5	3.21
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of ethyl 3-[[2-[ethyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-2-(2-hydroxy-3-methylphenyl)acetyl]amino]propanoate (CID 18038361) is ethyl 3-[[2-[ethyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-2-(2-hydroxy-3-methylphenyl)acetyl]amino]propanoate.

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

The canonical SMILES for ethyl 3-[[2-[ethyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-2-(2-hydroxy-3-methylphenyl)acetyl]amino]propanoate is CCOC(=O)CCNC(=O)C(c1cccc(C)c1O)N(CC)C(=O)C(NC(=O)OC(C)(C)C)C(C)C.

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

The InChIKey is SOCCZUXCNYZKFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H41N3O7/c1-9-29(24(33)20(16(3)4)28-25(34)36-26(6,7)8)21(18-13-11-12-17(5)22(18)31)23(32)27-15-14-19(30)35-10-2/h11-13,16,20-21,31H,9-10,14-15H2,1-8H3,(H,27,32)(H,28,34).

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

ethyl 3-[[2-[ethyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-2-(2-hydroxy-3-methylphenyl)acetyl]amino]propanoate has a molecular weight of 507.63 g/mol, XLogP of 3.21, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[[2-[ethyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-2-(2-hydroxy-3-methylphenyl)acetyl]amino]propanoate is sourced from PubChem (CID 18038361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).