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

C29H35N3O7 — CID 18213073

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

ethyl 3-[[2-[ethynyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-2-(2-hydroxyphenyl)acetyl]amino]propanoate (PubChem CID 18213073) has the molecular formula C29H35N3O7 and a molecular weight of 537.61 g/mol. Its IUPAC name is ethyl 3-[[2-[ethynyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-2-(2-hydroxyphenyl)acetyl]amino]propanoate.

Molecular Properties

• Compound Name: ethyl 3-[[2-[ethynyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-2-(2-hydroxyphenyl)acetyl]amino]propanoate
• PubChem CID: 18213073
• Molecular Formula: C29H35N3O7
• Molecular Weight: 537.61 g/mol
• Exact Mass: 537.25
• IUPAC Name: ethyl 3-[[2-[ethynyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-2-(2-hydroxyphenyl)acetyl]amino]propanoate
• SMILES: C#CN(C(=O)C(Cc1ccccc1)NC(=O)OC(C)(C)C)C(C(=O)NCCC(=O)OCC)c1ccccc1O
• InChI: InChI=1S/C29H35N3O7/c1-6-32(25(21-15-11-12-16-23(21)33)26(35)30-18-17-24(34)38-7-2)27(36)22(19-20-13-9-8-10-14-20)31-28(37)39-29(3,4)5/h1,8-16,22,25,33H,7,17-19H2,2-5H3,(H,30,35)(H,31,37)
• InChIKey: IGUIRWCDTSSFMS-UHFFFAOYSA-N
• XLogP: 3.06
• TPSA: 134.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.61
LogP ≤ 5	3.06
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': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of ethyl 3-[[2-[ethynyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-2-(2-hydroxyphenyl)acetyl]amino]propanoate (CID 18213073) is ethyl 3-[[2-[ethynyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-2-(2-hydroxyphenyl)acetyl]amino]propanoate.

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

The canonical SMILES for ethyl 3-[[2-[ethynyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-2-(2-hydroxyphenyl)acetyl]amino]propanoate is C#CN(C(=O)C(Cc1ccccc1)NC(=O)OC(C)(C)C)C(C(=O)NCCC(=O)OCC)c1ccccc1O.

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

The InChIKey is IGUIRWCDTSSFMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N3O7/c1-6-32(25(21-15-11-12-16-23(21)33)26(35)30-18-17-24(34)38-7-2)27(36)22(19-20-13-9-8-10-14-20)31-28(37)39-29(3,4)5/h1,8-16,22,25,33H,7,17-19H2,2-5H3,(H,30,35)(H,31,37).

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

ethyl 3-[[2-[ethynyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-2-(2-hydroxyphenyl)acetyl]amino]propanoate has a molecular weight of 537.61 g/mol, XLogP of 3.06, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[[2-[ethynyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-2-(2-hydroxyphenyl)acetyl]amino]propanoate is sourced from PubChem (CID 18213073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).