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

C27H43N3O7 — CID 18041616

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

ethyl 3-[[2-[butan-2-yl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-2-(2-hydroxyphenyl)acetyl]amino]propanoate (PubChem CID 18041616) has the molecular formula C27H43N3O7 and a molecular weight of 521.66 g/mol. Its IUPAC name is ethyl 3-[[2-[butan-2-yl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-2-(2-hydroxyphenyl)acetyl]amino]propanoate.

Molecular Properties

• Compound Name: ethyl 3-[[2-[butan-2-yl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-2-(2-hydroxyphenyl)acetyl]amino]propanoate
• PubChem CID: 18041616
• Molecular Formula: C27H43N3O7
• Molecular Weight: 521.66 g/mol
• Exact Mass: 521.31
• IUPAC Name: ethyl 3-[[2-[butan-2-yl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-2-(2-hydroxyphenyl)acetyl]amino]propanoate
• SMILES: CCOC(=O)CCNC(=O)C(c1ccccc1O)N(C(=O)C(NC(=O)OC(C)(C)C)C(C)C)C(C)CC
• InChI: InChI=1S/C27H43N3O7/c1-9-18(5)30(25(34)22(17(3)4)29-26(35)37-27(6,7)8)23(19-13-11-12-14-20(19)31)24(33)28-16-15-21(32)36-10-2/h11-14,17-18,22-23,31H,9-10,15-16H2,1-8H3,(H,28,33)(H,29,35)
• InChIKey: LRUNKNHWCZEGSH-UHFFFAOYSA-N
• XLogP: 3.68
• TPSA: 134.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.66
LogP ≤ 5	3.68
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-[butan-2-yl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-2-(2-hydroxyphenyl)acetyl]amino]propanoate?

The IUPAC name of ethyl 3-[[2-[butan-2-yl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-2-(2-hydroxyphenyl)acetyl]amino]propanoate (CID 18041616) is ethyl 3-[[2-[butan-2-yl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-2-(2-hydroxyphenyl)acetyl]amino]propanoate.

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

The canonical SMILES for ethyl 3-[[2-[butan-2-yl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-2-(2-hydroxyphenyl)acetyl]amino]propanoate is CCOC(=O)CCNC(=O)C(c1ccccc1O)N(C(=O)C(NC(=O)OC(C)(C)C)C(C)C)C(C)CC.

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

The InChIKey is LRUNKNHWCZEGSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H43N3O7/c1-9-18(5)30(25(34)22(17(3)4)29-26(35)37-27(6,7)8)23(19-13-11-12-14-20(19)31)24(33)28-16-15-21(32)36-10-2/h11-14,17-18,22-23,31H,9-10,15-16H2,1-8H3,(H,28,33)(H,29,35).

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

ethyl 3-[[2-[butan-2-yl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-2-(2-hydroxyphenyl)acetyl]amino]propanoate has a molecular weight of 521.66 g/mol, XLogP of 3.68, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[[2-[butan-2-yl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-2-(2-hydroxyphenyl)acetyl]amino]propanoate is sourced from PubChem (CID 18041616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).