(2,2,2-trifluoroacetyl) (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-imidazol-1-ylpentanoate

C20H28F3N3O7 — CID 174175646

About (2,2,2-trifluoroacetyl) (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-imidazol-1-ylpentanoate

(2,2,2-trifluoroacetyl) (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-imidazol-1-ylpentanoate (PubChem CID 174175646) has the molecular formula C20H28F3N3O7 and a molecular weight of 479.45 g/mol. Its IUPAC name is (2,2,2-trifluoroacetyl) (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-imidazol-1-ylpentanoate.

Molecular Properties

• Compound Name: (2,2,2-trifluoroacetyl) (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-imidazol-1-ylpentanoate
• PubChem CID: 174175646
• Molecular Formula: C20H28F3N3O7
• Molecular Weight: 479.45 g/mol
• Exact Mass: 479.19
• IUPAC Name: (2,2,2-trifluoroacetyl) (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-imidazol-1-ylpentanoate
• SMILES: CC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)[C@@H](CCCn1ccnc1)C(=O)OC(=O)C(F)(F)F
• InChI: InChI=1S/C20H28F3N3O7/c1-18(2,3)32-16(29)26(17(30)33-19(4,5)6)13(8-7-10-25-11-9-24-12-25)14(27)31-15(28)20(21,22)23/h9,11-13H,7-8,10H2,1-6H3/t13-/m0/s1
• InChIKey: LMWIXXSFPYFIPQ-ZDUSSCGKSA-N
• XLogP: 3.84
• TPSA: 117.03 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	479.45
LogP ≤ 5	3.84
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2,2,2-trifluoroacetyl) (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-imidazol-1-ylpentanoate?

The IUPAC name of (2,2,2-trifluoroacetyl) (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-imidazol-1-ylpentanoate (CID 174175646) is (2,2,2-trifluoroacetyl) (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-imidazol-1-ylpentanoate.

What is the SMILES notation for (2,2,2-trifluoroacetyl) (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-imidazol-1-ylpentanoate?

The canonical SMILES for (2,2,2-trifluoroacetyl) (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-imidazol-1-ylpentanoate is CC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)[C@@H](CCCn1ccnc1)C(=O)OC(=O)C(F)(F)F.

What is the InChIKey of (2,2,2-trifluoroacetyl) (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-imidazol-1-ylpentanoate?

The InChIKey is LMWIXXSFPYFIPQ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H28F3N3O7/c1-18(2,3)32-16(29)26(17(30)33-19(4,5)6)13(8-7-10-25-11-9-24-12-25)14(27)31-15(28)20(21,22)23/h9,11-13H,7-8,10H2,1-6H3/t13-/m0/s1.

What are the key properties of (2,2,2-trifluoroacetyl) (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-imidazol-1-ylpentanoate?

(2,2,2-trifluoroacetyl) (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-imidazol-1-ylpentanoate has a molecular weight of 479.45 g/mol, XLogP of 3.84, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2,2,2-trifluoroacetyl) (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-imidazol-1-ylpentanoate is sourced from PubChem (CID 174175646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).