3-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2,4,5-trifluorophenyl)butanoyl]amino]-4-(2,4,5-trifluorophenyl)butanoic acid

C25H26F6N2O5 — CID 155892713

About 3-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2,4,5-trifluorophenyl)butanoyl]amino]-4-(2,4,5-trifluorophenyl)butanoic acid

3-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2,4,5-trifluorophenyl)butanoyl]amino]-4-(2,4,5-trifluorophenyl)butanoic acid (PubChem CID 155892713) has the molecular formula C25H26F6N2O5 and a molecular weight of 548.48 g/mol. Its IUPAC name is 3-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2,4,5-trifluorophenyl)butanoyl]amino]-4-(2,4,5-trifluorophenyl)butanoic acid.

Molecular Properties

• Compound Name: 3-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2,4,5-trifluorophenyl)butanoyl]amino]-4-(2,4,5-trifluorophenyl)butanoic acid
• PubChem CID: 155892713
• Molecular Formula: C25H26F6N2O5
• Molecular Weight: 548.48 g/mol
• Exact Mass: 548.17
• IUPAC Name: 3-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2,4,5-trifluorophenyl)butanoyl]amino]-4-(2,4,5-trifluorophenyl)butanoic acid
• SMILES: CC(C)(C)OC(=O)NC(CC(=O)NC(CC(=O)O)Cc1cc(F)c(F)cc1F)Cc1cc(F)c(F)cc1F
• InChI: InChI=1S/C25H26F6N2O5/c1-25(2,3)38-24(37)33-14(4-12-6-18(28)20(30)10-16(12)26)8-22(34)32-15(9-23(35)36)5-13-7-19(29)21(31)11-17(13)27/h6-7,10-11,14-15H,4-5,8-9H2,1-3H3,(H,32,34)(H,33,37)(H,35,36)
• InChIKey: LKNYTZQMJYISOQ-UHFFFAOYSA-N
• XLogP: 4.55
• TPSA: 104.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.48
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2,4,5-trifluorophenyl)butanoyl]amino]-4-(2,4,5-trifluorophenyl)butanoic acid?

The IUPAC name of 3-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2,4,5-trifluorophenyl)butanoyl]amino]-4-(2,4,5-trifluorophenyl)butanoic acid (CID 155892713) is 3-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2,4,5-trifluorophenyl)butanoyl]amino]-4-(2,4,5-trifluorophenyl)butanoic acid.

What is the SMILES notation for 3-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2,4,5-trifluorophenyl)butanoyl]amino]-4-(2,4,5-trifluorophenyl)butanoic acid?

The canonical SMILES for 3-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2,4,5-trifluorophenyl)butanoyl]amino]-4-(2,4,5-trifluorophenyl)butanoic acid is CC(C)(C)OC(=O)NC(CC(=O)NC(CC(=O)O)Cc1cc(F)c(F)cc1F)Cc1cc(F)c(F)cc1F.

What is the InChIKey of 3-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2,4,5-trifluorophenyl)butanoyl]amino]-4-(2,4,5-trifluorophenyl)butanoic acid?

The InChIKey is LKNYTZQMJYISOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F6N2O5/c1-25(2,3)38-24(37)33-14(4-12-6-18(28)20(30)10-16(12)26)8-22(34)32-15(9-23(35)36)5-13-7-19(29)21(31)11-17(13)27/h6-7,10-11,14-15H,4-5,8-9H2,1-3H3,(H,32,34)(H,33,37)(H,35,36).

What are the key properties of 3-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2,4,5-trifluorophenyl)butanoyl]amino]-4-(2,4,5-trifluorophenyl)butanoic acid?

3-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2,4,5-trifluorophenyl)butanoyl]amino]-4-(2,4,5-trifluorophenyl)butanoic acid has a molecular weight of 548.48 g/mol, XLogP of 4.55, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2,4,5-trifluorophenyl)butanoyl]amino]-4-(2,4,5-trifluorophenyl)butanoic acid is sourced from PubChem (CID 155892713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).