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

C30H39N3O7 — CID 18213703

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

ethyl 3-[[2-(3-hydroxyphenyl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]-prop-2-enylamino]acetyl]amino]propanoate (PubChem CID 18213703) has the molecular formula C30H39N3O7 and a molecular weight of 553.66 g/mol. Its IUPAC name is ethyl 3-[[2-(3-hydroxyphenyl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]-prop-2-enylamino]acetyl]amino]propanoate.

Molecular Properties

• Compound Name: ethyl 3-[[2-(3-hydroxyphenyl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]-prop-2-enylamino]acetyl]amino]propanoate
• PubChem CID: 18213703
• Molecular Formula: C30H39N3O7
• Molecular Weight: 553.66 g/mol
• Exact Mass: 553.28
• IUPAC Name: ethyl 3-[[2-(3-hydroxyphenyl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]-prop-2-enylamino]acetyl]amino]propanoate
• SMILES: C=CCN(C(=O)C(Cc1ccccc1)NC(=O)OC(C)(C)C)C(C(=O)NCCC(=O)OCC)c1cccc(O)c1
• InChI: InChI=1S/C30H39N3O7/c1-6-18-33(26(22-14-11-15-23(34)20-22)27(36)31-17-16-25(35)39-7-2)28(37)24(19-21-12-9-8-10-13-21)32-29(38)40-30(3,4)5/h6,8-15,20,24,26,34H,1,7,16-19H2,2-5H3,(H,31,36)(H,32,38)
• InChIKey: OCRBOMFGUKEAMP-UHFFFAOYSA-N
• XLogP: 3.65
• TPSA: 134.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.66
LogP ≤ 5	3.65
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of ethyl 3-[[2-(3-hydroxyphenyl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]-prop-2-enylamino]acetyl]amino]propanoate (CID 18213703) is ethyl 3-[[2-(3-hydroxyphenyl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]-prop-2-enylamino]acetyl]amino]propanoate.

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

The canonical SMILES for ethyl 3-[[2-(3-hydroxyphenyl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]-prop-2-enylamino]acetyl]amino]propanoate is C=CCN(C(=O)C(Cc1ccccc1)NC(=O)OC(C)(C)C)C(C(=O)NCCC(=O)OCC)c1cccc(O)c1.

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

The InChIKey is OCRBOMFGUKEAMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39N3O7/c1-6-18-33(26(22-14-11-15-23(34)20-22)27(36)31-17-16-25(35)39-7-2)28(37)24(19-21-12-9-8-10-13-21)32-29(38)40-30(3,4)5/h6,8-15,20,24,26,34H,1,7,16-19H2,2-5H3,(H,31,36)(H,32,38).

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

ethyl 3-[[2-(3-hydroxyphenyl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]-prop-2-enylamino]acetyl]amino]propanoate has a molecular weight of 553.66 g/mol, XLogP of 3.65, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[[2-(3-hydroxyphenyl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]-prop-2-enylamino]acetyl]amino]propanoate is sourced from PubChem (CID 18213703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).