ethyl 3-[[2-(4-hydroxyphenyl)-2-[2-methylbutan-2-yl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]acetyl]amino]propanoate

C32H45N3O7 — CID 18216853

About ethyl 3-[[2-(4-hydroxyphenyl)-2-[2-methylbutan-2-yl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]acetyl]amino]propanoate

ethyl 3-[[2-(4-hydroxyphenyl)-2-[2-methylbutan-2-yl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]acetyl]amino]propanoate (PubChem CID 18216853) has the molecular formula C32H45N3O7 and a molecular weight of 583.73 g/mol. Its IUPAC name is ethyl 3-[[2-(4-hydroxyphenyl)-2-[2-methylbutan-2-yl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]acetyl]amino]propanoate.

Molecular Properties

• Compound Name: ethyl 3-[[2-(4-hydroxyphenyl)-2-[2-methylbutan-2-yl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]acetyl]amino]propanoate
• PubChem CID: 18216853
• Molecular Formula: C32H45N3O7
• Molecular Weight: 583.73 g/mol
• Exact Mass: 583.33
• IUPAC Name: ethyl 3-[[2-(4-hydroxyphenyl)-2-[2-methylbutan-2-yl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]acetyl]amino]propanoate
• SMILES: CCOC(=O)CCNC(=O)C(c1ccc(O)cc1)N(C(=O)C(Cc1ccccc1)NC(=O)OC(C)(C)C)C(C)(C)CC
• InChI: InChI=1S/C32H45N3O7/c1-8-32(6,7)35(27(23-15-17-24(36)18-16-23)28(38)33-20-19-26(37)41-9-2)29(39)25(21-22-13-11-10-12-14-22)34-30(40)42-31(3,4)5/h10-18,25,27,36H,8-9,19-21H2,1-7H3,(H,33,38)(H,34,40)
• InChIKey: UTZFUOKMVYCNGK-UHFFFAOYSA-N
• XLogP: 4.66
• TPSA: 134.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	583.73
LogP ≤ 5	4.66
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[2-(4-hydroxyphenyl)-2-[2-methylbutan-2-yl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]acetyl]amino]propanoate?

The IUPAC name of ethyl 3-[[2-(4-hydroxyphenyl)-2-[2-methylbutan-2-yl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]acetyl]amino]propanoate (CID 18216853) is ethyl 3-[[2-(4-hydroxyphenyl)-2-[2-methylbutan-2-yl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]acetyl]amino]propanoate.

What is the SMILES notation for ethyl 3-[[2-(4-hydroxyphenyl)-2-[2-methylbutan-2-yl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]acetyl]amino]propanoate?

The canonical SMILES for ethyl 3-[[2-(4-hydroxyphenyl)-2-[2-methylbutan-2-yl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]acetyl]amino]propanoate is CCOC(=O)CCNC(=O)C(c1ccc(O)cc1)N(C(=O)C(Cc1ccccc1)NC(=O)OC(C)(C)C)C(C)(C)CC.

What is the InChIKey of ethyl 3-[[2-(4-hydroxyphenyl)-2-[2-methylbutan-2-yl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]acetyl]amino]propanoate?

The InChIKey is UTZFUOKMVYCNGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H45N3O7/c1-8-32(6,7)35(27(23-15-17-24(36)18-16-23)28(38)33-20-19-26(37)41-9-2)29(39)25(21-22-13-11-10-12-14-22)34-30(40)42-31(3,4)5/h10-18,25,27,36H,8-9,19-21H2,1-7H3,(H,33,38)(H,34,40).

What are the key properties of ethyl 3-[[2-(4-hydroxyphenyl)-2-[2-methylbutan-2-yl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]acetyl]amino]propanoate?

ethyl 3-[[2-(4-hydroxyphenyl)-2-[2-methylbutan-2-yl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]acetyl]amino]propanoate has a molecular weight of 583.73 g/mol, XLogP of 4.66, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[[2-(4-hydroxyphenyl)-2-[2-methylbutan-2-yl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]acetyl]amino]propanoate is sourced from PubChem (CID 18216853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).