2-amino-4,4,4-trifluorobutanoic acid;methyl 2-[[4,4,4-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]acetate;3-(2,2,2-trifluoroethyl)piperidine;3-(2,2,2-trifluoroethyl)piperidine-2,5-dione;4,4,4-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid

C39H59F15N6O13 — CID 157318929

About 2-amino-4,4,4-trifluorobutanoic acid;methyl 2-[[4,4,4-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]acetate;3-(2,2,2-trifluoroethyl)piperidine;3-(2,2,2-trifluoroethyl)piperidine-2,5-dione;4,4,4-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid

2-amino-4,4,4-trifluorobutanoic acid;methyl 2-[[4,4,4-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]acetate;3-(2,2,2-trifluoroethyl)piperidine;3-(2,2,2-trifluoroethyl)piperidine-2,5-dione;4,4,4-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid (PubChem CID 157318929) has the molecular formula C39H59F15N6O13 and a molecular weight of 1104.90 g/mol. Its IUPAC name is 2-amino-4,4,4-trifluorobutanoic acid;methyl 2-[[4,4,4-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]acetate;3-(2,2,2-trifluoroethyl)piperidine;3-(2,2,2-trifluoroethyl)piperidine-2,5-dione;4,4,4-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid.

Molecular Properties

• Compound Name: 2-amino-4,4,4-trifluorobutanoic acid;methyl 2-[[4,4,4-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]acetate;3-(2,2,2-trifluoroethyl)piperidine;3-(2,2,2-trifluoroethyl)piperidine-2,5-dione;4,4,4-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
• PubChem CID: 157318929
• Molecular Formula: C39H59F15N6O13
• Molecular Weight: 1104.90 g/mol
• Exact Mass: 1104.39
• IUPAC Name: 2-amino-4,4,4-trifluorobutanoic acid;methyl 2-[[4,4,4-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]acetate;3-(2,2,2-trifluoroethyl)piperidine;3-(2,2,2-trifluoroethyl)piperidine-2,5-dione;4,4,4-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
• SMILES: CC(C)(C)OC(=O)NC(CC(F)(F)F)C(=O)O.COC(=O)CNC(=O)C(CC(F)(F)F)NC(=O)OC(C)(C)C.FC(F)(F)CC1CCCNC1.NC(CC(F)(F)F)C(=O)O.O=C1CNC(=O)C(CC(F)(F)F)C1
• InChI: InChI=1S/C12H19F3N2O5.C9H14F3NO4.C7H8F3NO2.C7H12F3N.C4H6F3NO2/c1-11(2,3)22-10(20)17-7(5-12(13,14)15)9(19)16-6-8(18)21-4;1-8(2,3)17-7(16)13-5(6(14)15)4-9(10,11)12;8-7(9,10)2-4-1-5(12)3-11-6(4)13;8-7(9,10)4-6-2-1-3-11-5-6;5-4(6,7)1-2(8)3(9)10/h7H,5-6H2,1-4H3,(H,16,19)(H,17,20);5H,4H2,1-3H3,(H,13,16)(H,14,15);4H,1-3H2,(H,11,13);6,11H,1-5H2;2H,1,8H2,(H,9,10)
• InChIKey: BDXYUUVVYHIMKE-UHFFFAOYSA-N
• XLogP: 5.97
• TPSA: 290.88 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1104.90
LogP ≤ 5	5.97
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-amino-4,4,4-trifluorobutanoic acid;methyl 2-[[4,4,4-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]acetate;3-(2,2,2-trifluoroethyl)piperidine;3-(2,2,2-trifluoroethyl)piperidine-2,5-dione;4,4,4-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid?

The IUPAC name of 2-amino-4,4,4-trifluorobutanoic acid;methyl 2-[[4,4,4-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]acetate;3-(2,2,2-trifluoroethyl)piperidine;3-(2,2,2-trifluoroethyl)piperidine-2,5-dione;4,4,4-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid (CID 157318929) is 2-amino-4,4,4-trifluorobutanoic acid;methyl 2-[[4,4,4-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]acetate;3-(2,2,2-trifluoroethyl)piperidine;3-(2,2,2-trifluoroethyl)piperidine-2,5-dione;4,4,4-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid.

What is the SMILES notation for 2-amino-4,4,4-trifluorobutanoic acid;methyl 2-[[4,4,4-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]acetate;3-(2,2,2-trifluoroethyl)piperidine;3-(2,2,2-trifluoroethyl)piperidine-2,5-dione;4,4,4-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid?

The canonical SMILES for 2-amino-4,4,4-trifluorobutanoic acid;methyl 2-[[4,4,4-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]acetate;3-(2,2,2-trifluoroethyl)piperidine;3-(2,2,2-trifluoroethyl)piperidine-2,5-dione;4,4,4-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid is CC(C)(C)OC(=O)NC(CC(F)(F)F)C(=O)O.COC(=O)CNC(=O)C(CC(F)(F)F)NC(=O)OC(C)(C)C.FC(F)(F)CC1CCCNC1.NC(CC(F)(F)F)C(=O)O.O=C1CNC(=O)C(CC(F)(F)F)C1.

What is the InChIKey of 2-amino-4,4,4-trifluorobutanoic acid;methyl 2-[[4,4,4-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]acetate;3-(2,2,2-trifluoroethyl)piperidine;3-(2,2,2-trifluoroethyl)piperidine-2,5-dione;4,4,4-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid?

The InChIKey is BDXYUUVVYHIMKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F3N2O5.C9H14F3NO4.C7H8F3NO2.C7H12F3N.C4H6F3NO2/c1-11(2,3)22-10(20)17-7(5-12(13,14)15)9(19)16-6-8(18)21-4;1-8(2,3)17-7(16)13-5(6(14)15)4-9(10,11)12;8-7(9,10)2-4-1-5(12)3-11-6(4)13;8-7(9,10)4-6-2-1-3-11-5-6;5-4(6,7)1-2(8)3(9)10/h7H,5-6H2,1-4H3,(H,16,19)(H,17,20);5H,4H2,1-3H3,(H,13,16)(H,14,15);4H,1-3H2,(H,11,13);6,11H,1-5H2;2H,1,8H2,(H,9,10).

What are the key properties of 2-amino-4,4,4-trifluorobutanoic acid;methyl 2-[[4,4,4-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]acetate;3-(2,2,2-trifluoroethyl)piperidine;3-(2,2,2-trifluoroethyl)piperidine-2,5-dione;4,4,4-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid?

2-amino-4,4,4-trifluorobutanoic acid;methyl 2-[[4,4,4-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]acetate;3-(2,2,2-trifluoroethyl)piperidine;3-(2,2,2-trifluoroethyl)piperidine-2,5-dione;4,4,4-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid has a molecular weight of 1104.90 g/mol, XLogP of 5.97, 12 rotatable bonds, 8 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-4,4,4-trifluorobutanoic acid;methyl 2-[[4,4,4-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]acetate;3-(2,2,2-trifluoroethyl)piperidine;3-(2,2,2-trifluoroethyl)piperidine-2,5-dione;4,4,4-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid is sourced from PubChem (CID 157318929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).