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

C31H43N3O7 — CID 18216268

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

ethyl 3-[[2-[butan-2-yl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-2-(3-hydroxyphenyl)acetyl]amino]propanoate (PubChem CID 18216268) has the molecular formula C31H43N3O7 and a molecular weight of 569.70 g/mol. Its IUPAC name is ethyl 3-[[2-[butan-2-yl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-2-(3-hydroxyphenyl)acetyl]amino]propanoate.

Molecular Properties

• Compound Name: ethyl 3-[[2-[butan-2-yl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-2-(3-hydroxyphenyl)acetyl]amino]propanoate
• PubChem CID: 18216268
• Molecular Formula: C31H43N3O7
• Molecular Weight: 569.70 g/mol
• Exact Mass: 569.31
• IUPAC Name: ethyl 3-[[2-[butan-2-yl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-2-(3-hydroxyphenyl)acetyl]amino]propanoate
• SMILES: CCOC(=O)CCNC(=O)C(c1cccc(O)c1)N(C(=O)C(Cc1ccccc1)NC(=O)OC(C)(C)C)C(C)CC
• InChI: InChI=1S/C31H43N3O7/c1-7-21(3)34(27(23-15-12-16-24(35)20-23)28(37)32-18-17-26(36)40-8-2)29(38)25(19-22-13-10-9-11-14-22)33-30(39)41-31(4,5)6/h9-16,20-21,25,27,35H,7-8,17-19H2,1-6H3,(H,32,37)(H,33,39)
• InChIKey: KSPRVOGDGBJVNL-UHFFFAOYSA-N
• XLogP: 4.27
• TPSA: 134.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	569.70
LogP ≤ 5	4.27
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of ethyl 3-[[2-[butan-2-yl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-2-(3-hydroxyphenyl)acetyl]amino]propanoate (CID 18216268) is ethyl 3-[[2-[butan-2-yl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-2-(3-hydroxyphenyl)acetyl]amino]propanoate.

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

The canonical SMILES for ethyl 3-[[2-[butan-2-yl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-2-(3-hydroxyphenyl)acetyl]amino]propanoate is CCOC(=O)CCNC(=O)C(c1cccc(O)c1)N(C(=O)C(Cc1ccccc1)NC(=O)OC(C)(C)C)C(C)CC.

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

The InChIKey is KSPRVOGDGBJVNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H43N3O7/c1-7-21(3)34(27(23-15-12-16-24(35)20-23)28(37)32-18-17-26(36)40-8-2)29(38)25(19-22-13-10-9-11-14-22)33-30(39)41-31(4,5)6/h9-16,20-21,25,27,35H,7-8,17-19H2,1-6H3,(H,32,37)(H,33,39).

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

ethyl 3-[[2-[butan-2-yl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-2-(3-hydroxyphenyl)acetyl]amino]propanoate has a molecular weight of 569.70 g/mol, XLogP of 4.27, 13 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-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-2-(3-hydroxyphenyl)acetyl]amino]propanoate is sourced from PubChem (CID 18216268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).