prop-2-enyl (3R)-3-amino-4-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]amino]-4-oxobutanoate;2,2,2-trifluoroacetic acid

C16H26F3N3O6 — CID 86584409

About prop-2-enyl (3R)-3-amino-4-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]amino]-4-oxobutanoate;2,2,2-trifluoroacetic acid

prop-2-enyl (3R)-3-amino-4-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]amino]-4-oxobutanoate;2,2,2-trifluoroacetic acid (PubChem CID 86584409) has the molecular formula C16H26F3N3O6 and a molecular weight of 413.39 g/mol. Its IUPAC name is prop-2-enyl (3R)-3-amino-4-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]amino]-4-oxobutanoate;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: prop-2-enyl (3R)-3-amino-4-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]amino]-4-oxobutanoate;2,2,2-trifluoroacetic acid
• PubChem CID: 86584409
• Molecular Formula: C16H26F3N3O6
• Molecular Weight: 413.39 g/mol
• Exact Mass: 413.18
• IUPAC Name: prop-2-enyl (3R)-3-amino-4-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]amino]-4-oxobutanoate;2,2,2-trifluoroacetic acid
• SMILES: C=CCOC(=O)C[C@@H](N)C(=O)N[C@H](C(=O)NC)C(C)(C)C.O=C(O)C(F)(F)F
• InChI: InChI=1S/C14H25N3O4.C2HF3O2/c1-6-7-21-10(18)8-9(15)12(19)17-11(13(20)16-5)14(2,3)4;3-2(4,5)1(6)7/h6,9,11H,1,7-8,15H2,2-5H3,(H,16,20)(H,17,19);(H,6,7)/t9-,11-;/m1./s1
• InChIKey: ADJNWZNRFJCWIA-FOKYBFFNSA-N
• XLogP: 0.34
• TPSA: 147.82 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	413.39
LogP ≤ 5	0.34
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (3R)-3-amino-4-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]amino]-4-oxobutanoate;2,2,2-trifluoroacetic acid?

The IUPAC name of prop-2-enyl (3R)-3-amino-4-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]amino]-4-oxobutanoate;2,2,2-trifluoroacetic acid (CID 86584409) is prop-2-enyl (3R)-3-amino-4-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]amino]-4-oxobutanoate;2,2,2-trifluoroacetic acid.

What is the SMILES notation for prop-2-enyl (3R)-3-amino-4-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]amino]-4-oxobutanoate;2,2,2-trifluoroacetic acid?

The canonical SMILES for prop-2-enyl (3R)-3-amino-4-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]amino]-4-oxobutanoate;2,2,2-trifluoroacetic acid is C=CCOC(=O)C[C@@H](N)C(=O)N[C@H](C(=O)NC)C(C)(C)C.O=C(O)C(F)(F)F.

What is the InChIKey of prop-2-enyl (3R)-3-amino-4-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]amino]-4-oxobutanoate;2,2,2-trifluoroacetic acid?

The InChIKey is ADJNWZNRFJCWIA-FOKYBFFNSA-N. The full InChI is InChI=1S/C14H25N3O4.C2HF3O2/c1-6-7-21-10(18)8-9(15)12(19)17-11(13(20)16-5)14(2,3)4;3-2(4,5)1(6)7/h6,9,11H,1,7-8,15H2,2-5H3,(H,16,20)(H,17,19);(H,6,7)/t9-,11-;/m1./s1.

What are the key properties of prop-2-enyl (3R)-3-amino-4-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]amino]-4-oxobutanoate;2,2,2-trifluoroacetic acid?

prop-2-enyl (3R)-3-amino-4-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]amino]-4-oxobutanoate;2,2,2-trifluoroacetic acid has a molecular weight of 413.39 g/mol, XLogP of 0.34, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for prop-2-enyl (3R)-3-amino-4-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]amino]-4-oxobutanoate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 86584409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).