methyl (2R)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[3-(trifluoromethyl)phenyl]selanylpropanoate

C21H28F3NO6Se — CID 146165397

About methyl (2R)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[3-(trifluoromethyl)phenyl]selanylpropanoate

methyl (2R)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[3-(trifluoromethyl)phenyl]selanylpropanoate (PubChem CID 146165397) has the molecular formula C21H28F3NO6Se and a molecular weight of 526.41 g/mol. Its IUPAC name is methyl (2R)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[3-(trifluoromethyl)phenyl]selanylpropanoate.

Molecular Properties

• Compound Name: methyl (2R)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[3-(trifluoromethyl)phenyl]selanylpropanoate
• PubChem CID: 146165397
• Molecular Formula: C21H28F3NO6Se
• Molecular Weight: 526.41 g/mol
• Exact Mass: 527.10
• IUPAC Name: methyl (2R)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[3-(trifluoromethyl)phenyl]selanylpropanoate
• SMILES: COC(=O)[C@H](C[Se]c1cccc(C(F)(F)F)c1)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
• InChI: InChI=1S/C21H28F3NO6Se/c1-19(2,3)30-17(27)25(18(28)31-20(4,5)6)15(16(26)29-7)12-32-14-10-8-9-13(11-14)21(22,23)24/h8-11,15H,12H2,1-7H3/t15-/m0/s1
• InChIKey: WEHAOIHOYJDXRO-HNNXBMFYSA-N
• XLogP: 4.17
• TPSA: 82.14 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.41
LogP ≤ 5	4.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[3-(trifluoromethyl)phenyl]selanylpropanoate?

The IUPAC name of methyl (2R)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[3-(trifluoromethyl)phenyl]selanylpropanoate (CID 146165397) is methyl (2R)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[3-(trifluoromethyl)phenyl]selanylpropanoate.

What is the SMILES notation for methyl (2R)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[3-(trifluoromethyl)phenyl]selanylpropanoate?

The canonical SMILES for methyl (2R)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[3-(trifluoromethyl)phenyl]selanylpropanoate is COC(=O)[C@H](C[Se]c1cccc(C(F)(F)F)c1)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C.

What is the InChIKey of methyl (2R)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[3-(trifluoromethyl)phenyl]selanylpropanoate?

The InChIKey is WEHAOIHOYJDXRO-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H28F3NO6Se/c1-19(2,3)30-17(27)25(18(28)31-20(4,5)6)15(16(26)29-7)12-32-14-10-8-9-13(11-14)21(22,23)24/h8-11,15H,12H2,1-7H3/t15-/m0/s1.

What are the key properties of methyl (2R)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[3-(trifluoromethyl)phenyl]selanylpropanoate?

methyl (2R)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[3-(trifluoromethyl)phenyl]selanylpropanoate has a molecular weight of 526.41 g/mol, XLogP of 4.17, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2R)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[3-(trifluoromethyl)phenyl]selanylpropanoate is sourced from PubChem (CID 146165397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).