tert-butyl 2-[[2-[ethynyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-2-(2-methylphenyl)acetyl]amino]-3-phenylpropanoate

C31H39N3O6 — CID 18015695

About tert-butyl 2-[[2-[ethynyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-2-(2-methylphenyl)acetyl]amino]-3-phenylpropanoate

tert-butyl 2-[[2-[ethynyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-2-(2-methylphenyl)acetyl]amino]-3-phenylpropanoate (PubChem CID 18015695) has the molecular formula C31H39N3O6 and a molecular weight of 549.67 g/mol. Its IUPAC name is tert-butyl 2-[[2-[ethynyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-2-(2-methylphenyl)acetyl]amino]-3-phenylpropanoate.

Molecular Properties

• Compound Name: tert-butyl 2-[[2-[ethynyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-2-(2-methylphenyl)acetyl]amino]-3-phenylpropanoate
• PubChem CID: 18015695
• Molecular Formula: C31H39N3O6
• Molecular Weight: 549.67 g/mol
• Exact Mass: 549.28
• IUPAC Name: tert-butyl 2-[[2-[ethynyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-2-(2-methylphenyl)acetyl]amino]-3-phenylpropanoate
• SMILES: C#CN(C(=O)CNC(=O)OC(C)(C)C)C(C(=O)NC(Cc1ccccc1)C(=O)OC(C)(C)C)c1ccccc1C
• InChI: InChI=1S/C31H39N3O6/c1-9-34(25(35)20-32-29(38)40-31(6,7)8)26(23-18-14-13-15-21(23)2)27(36)33-24(28(37)39-30(3,4)5)19-22-16-11-10-12-17-22/h1,10-18,24,26H,19-20H2,2-8H3,(H,32,38)(H,33,36)
• InChIKey: HUOYCLXSAWKWGL-UHFFFAOYSA-N
• XLogP: 4.05
• TPSA: 114.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.67
LogP ≤ 5	4.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[2-[ethynyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-2-(2-methylphenyl)acetyl]amino]-3-phenylpropanoate?

The IUPAC name of tert-butyl 2-[[2-[ethynyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-2-(2-methylphenyl)acetyl]amino]-3-phenylpropanoate (CID 18015695) is tert-butyl 2-[[2-[ethynyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-2-(2-methylphenyl)acetyl]amino]-3-phenylpropanoate.

What is the SMILES notation for tert-butyl 2-[[2-[ethynyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-2-(2-methylphenyl)acetyl]amino]-3-phenylpropanoate?

The canonical SMILES for tert-butyl 2-[[2-[ethynyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-2-(2-methylphenyl)acetyl]amino]-3-phenylpropanoate is C#CN(C(=O)CNC(=O)OC(C)(C)C)C(C(=O)NC(Cc1ccccc1)C(=O)OC(C)(C)C)c1ccccc1C.

What is the InChIKey of tert-butyl 2-[[2-[ethynyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-2-(2-methylphenyl)acetyl]amino]-3-phenylpropanoate?

The InChIKey is HUOYCLXSAWKWGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39N3O6/c1-9-34(25(35)20-32-29(38)40-31(6,7)8)26(23-18-14-13-15-21(23)2)27(36)33-24(28(37)39-30(3,4)5)19-22-16-11-10-12-17-22/h1,10-18,24,26H,19-20H2,2-8H3,(H,32,38)(H,33,36).

What are the key properties of tert-butyl 2-[[2-[ethynyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-2-(2-methylphenyl)acetyl]amino]-3-phenylpropanoate?

tert-butyl 2-[[2-[ethynyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-2-(2-methylphenyl)acetyl]amino]-3-phenylpropanoate has a molecular weight of 549.67 g/mol, XLogP of 4.05, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[[2-[ethynyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-2-(2-methylphenyl)acetyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 18015695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).