(2S)-2-amino-3-[2-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]-5-(trifluoromethyl)phenyl]propanoic acid

C19H20F9N3O4 — CID 134496709

About (2S)-2-amino-3-[2-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]-5-(trifluoromethyl)phenyl]propanoic acid

(2S)-2-amino-3-[2-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]-5-(trifluoromethyl)phenyl]propanoic acid (PubChem CID 134496709) has the molecular formula C19H20F9N3O4 and a molecular weight of 525.37 g/mol. Its IUPAC name is (2S)-2-amino-3-[2-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]-5-(trifluoromethyl)phenyl]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-amino-3-[2-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]-5-(trifluoromethyl)phenyl]propanoic acid
• PubChem CID: 134496709
• Molecular Formula: C19H20F9N3O4
• Molecular Weight: 525.37 g/mol
• Exact Mass: 525.13
• IUPAC Name: (2S)-2-amino-3-[2-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]-5-(trifluoromethyl)phenyl]propanoic acid
• SMILES: N[C@@H](Cc1cc(C(F)(F)F)ccc1CN1CCN(C(=O)OC(C(F)(F)F)C(F)(F)F)CC1)C(=O)O
• InChI: InChI=1S/C19H20F9N3O4/c20-17(21,22)12-2-1-10(11(7-12)8-13(29)14(32)33)9-30-3-5-31(6-4-30)16(34)35-15(18(23,24)25)19(26,27)28/h1-2,7,13,15H,3-6,8-9,29H2,(H,32,33)/t13-/m0/s1
• InChIKey: YKZBJQBFNGWBDA-ZDUSSCGKSA-N
• XLogP: 3.41
• TPSA: 96.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.37
LogP ≤ 5	3.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[2-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]-5-(trifluoromethyl)phenyl]propanoic acid?

The IUPAC name of (2S)-2-amino-3-[2-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]-5-(trifluoromethyl)phenyl]propanoic acid (CID 134496709) is (2S)-2-amino-3-[2-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]-5-(trifluoromethyl)phenyl]propanoic acid.

What is the SMILES notation for (2S)-2-amino-3-[2-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]-5-(trifluoromethyl)phenyl]propanoic acid?

The canonical SMILES for (2S)-2-amino-3-[2-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]-5-(trifluoromethyl)phenyl]propanoic acid is N[C@@H](Cc1cc(C(F)(F)F)ccc1CN1CCN(C(=O)OC(C(F)(F)F)C(F)(F)F)CC1)C(=O)O.

What is the InChIKey of (2S)-2-amino-3-[2-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]-5-(trifluoromethyl)phenyl]propanoic acid?

The InChIKey is YKZBJQBFNGWBDA-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H20F9N3O4/c20-17(21,22)12-2-1-10(11(7-12)8-13(29)14(32)33)9-30-3-5-31(6-4-30)16(34)35-15(18(23,24)25)19(26,27)28/h1-2,7,13,15H,3-6,8-9,29H2,(H,32,33)/t13-/m0/s1.

What are the key properties of (2S)-2-amino-3-[2-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]-5-(trifluoromethyl)phenyl]propanoic acid?

(2S)-2-amino-3-[2-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]-5-(trifluoromethyl)phenyl]propanoic acid has a molecular weight of 525.37 g/mol, XLogP of 3.41, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-3-[2-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]-5-(trifluoromethyl)phenyl]propanoic acid is sourced from PubChem (CID 134496709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).