tert-butyl 2-[[2-(2-hydroxyphenyl)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl-prop-2-enylamino]acetyl]amino]-3-phenylpropanoate

C32H43N3O7 — CID 18010550

About tert-butyl 2-[[2-(2-hydroxyphenyl)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl-prop-2-enylamino]acetyl]amino]-3-phenylpropanoate

tert-butyl 2-[[2-(2-hydroxyphenyl)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl-prop-2-enylamino]acetyl]amino]-3-phenylpropanoate (PubChem CID 18010550) has the molecular formula C32H43N3O7 and a molecular weight of 581.71 g/mol. Its IUPAC name is tert-butyl 2-[[2-(2-hydroxyphenyl)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl-prop-2-enylamino]acetyl]amino]-3-phenylpropanoate.

Molecular Properties

• Compound Name: tert-butyl 2-[[2-(2-hydroxyphenyl)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl-prop-2-enylamino]acetyl]amino]-3-phenylpropanoate
• PubChem CID: 18010550
• Molecular Formula: C32H43N3O7
• Molecular Weight: 581.71 g/mol
• Exact Mass: 581.31
• IUPAC Name: tert-butyl 2-[[2-(2-hydroxyphenyl)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl-prop-2-enylamino]acetyl]amino]-3-phenylpropanoate
• SMILES: C=CCN(C(=O)C(C)NC(=O)OC(C)(C)C)C(C(=O)NC(Cc1ccccc1)C(=O)OC(C)(C)C)c1ccccc1O
• InChI: InChI=1S/C32H43N3O7/c1-9-19-35(28(38)21(2)33-30(40)42-32(6,7)8)26(23-17-13-14-18-25(23)36)27(37)34-24(29(39)41-31(3,4)5)20-22-15-11-10-12-16-22/h9-18,21,24,26,36H,1,19-20H2,2-8H3,(H,33,40)(H,34,37)
• InChIKey: IUQKTDQLNYSAHI-UHFFFAOYSA-N
• XLogP: 4.43
• TPSA: 134.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	581.71
LogP ≤ 5	4.43
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[2-(2-hydroxyphenyl)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl-prop-2-enylamino]acetyl]amino]-3-phenylpropanoate?

The IUPAC name of tert-butyl 2-[[2-(2-hydroxyphenyl)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl-prop-2-enylamino]acetyl]amino]-3-phenylpropanoate (CID 18010550) is tert-butyl 2-[[2-(2-hydroxyphenyl)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl-prop-2-enylamino]acetyl]amino]-3-phenylpropanoate.

What is the SMILES notation for tert-butyl 2-[[2-(2-hydroxyphenyl)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl-prop-2-enylamino]acetyl]amino]-3-phenylpropanoate?

The canonical SMILES for tert-butyl 2-[[2-(2-hydroxyphenyl)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl-prop-2-enylamino]acetyl]amino]-3-phenylpropanoate is C=CCN(C(=O)C(C)NC(=O)OC(C)(C)C)C(C(=O)NC(Cc1ccccc1)C(=O)OC(C)(C)C)c1ccccc1O.

What is the InChIKey of tert-butyl 2-[[2-(2-hydroxyphenyl)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl-prop-2-enylamino]acetyl]amino]-3-phenylpropanoate?

The InChIKey is IUQKTDQLNYSAHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H43N3O7/c1-9-19-35(28(38)21(2)33-30(40)42-32(6,7)8)26(23-17-13-14-18-25(23)36)27(37)34-24(29(39)41-31(3,4)5)20-22-15-11-10-12-16-22/h9-18,21,24,26,36H,1,19-20H2,2-8H3,(H,33,40)(H,34,37).

What are the key properties of tert-butyl 2-[[2-(2-hydroxyphenyl)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl-prop-2-enylamino]acetyl]amino]-3-phenylpropanoate?

tert-butyl 2-[[2-(2-hydroxyphenyl)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl-prop-2-enylamino]acetyl]amino]-3-phenylpropanoate has a molecular weight of 581.71 g/mol, XLogP of 4.43, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[[2-(2-hydroxyphenyl)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl-prop-2-enylamino]acetyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 18010550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).