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

C30H41N3O7 — CID 18214783

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

ethyl 3-[[2-(2-hydroxyphenyl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]-propan-2-ylamino]acetyl]amino]propanoate (PubChem CID 18214783) has the molecular formula C30H41N3O7 and a molecular weight of 555.67 g/mol. Its IUPAC name is ethyl 3-[[2-(2-hydroxyphenyl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]-propan-2-ylamino]acetyl]amino]propanoate.

Molecular Properties

• Compound Name: ethyl 3-[[2-(2-hydroxyphenyl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]-propan-2-ylamino]acetyl]amino]propanoate
• PubChem CID: 18214783
• Molecular Formula: C30H41N3O7
• Molecular Weight: 555.67 g/mol
• Exact Mass: 555.29
• IUPAC Name: ethyl 3-[[2-(2-hydroxyphenyl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]-propan-2-ylamino]acetyl]amino]propanoate
• SMILES: CCOC(=O)CCNC(=O)C(c1ccccc1O)N(C(=O)C(Cc1ccccc1)NC(=O)OC(C)(C)C)C(C)C
• InChI: InChI=1S/C30H41N3O7/c1-7-39-25(35)17-18-31-27(36)26(22-15-11-12-16-24(22)34)33(20(2)3)28(37)23(19-21-13-9-8-10-14-21)32-29(38)40-30(4,5)6/h8-16,20,23,26,34H,7,17-19H2,1-6H3,(H,31,36)(H,32,38)
• InChIKey: KRZIBZMUDLQMIW-UHFFFAOYSA-N
• XLogP: 3.88
• TPSA: 134.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.67
LogP ≤ 5	3.88
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-(2-hydroxyphenyl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]-propan-2-ylamino]acetyl]amino]propanoate?

The IUPAC name of ethyl 3-[[2-(2-hydroxyphenyl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]-propan-2-ylamino]acetyl]amino]propanoate (CID 18214783) is ethyl 3-[[2-(2-hydroxyphenyl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]-propan-2-ylamino]acetyl]amino]propanoate.

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

The canonical SMILES for ethyl 3-[[2-(2-hydroxyphenyl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]-propan-2-ylamino]acetyl]amino]propanoate is CCOC(=O)CCNC(=O)C(c1ccccc1O)N(C(=O)C(Cc1ccccc1)NC(=O)OC(C)(C)C)C(C)C.

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

The InChIKey is KRZIBZMUDLQMIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H41N3O7/c1-7-39-25(35)17-18-31-27(36)26(22-15-11-12-16-24(22)34)33(20(2)3)28(37)23(19-21-13-9-8-10-14-21)32-29(38)40-30(4,5)6/h8-16,20,23,26,34H,7,17-19H2,1-6H3,(H,31,36)(H,32,38).

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

ethyl 3-[[2-(2-hydroxyphenyl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]-propan-2-ylamino]acetyl]amino]propanoate has a molecular weight of 555.67 g/mol, XLogP of 3.88, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[[2-(2-hydroxyphenyl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]-propan-2-ylamino]acetyl]amino]propanoate is sourced from PubChem (CID 18214783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).