(2R)-2-amino-4-methyl-N-[(2S)-1-(methylamino)-1-oxo-3-prop-2-enoxypropan-2-yl]pentanamide;2,2,2-trifluoroacetic acid

C15H26F3N3O5 — CID 11326614

About (2R)-2-amino-4-methyl-N-[(2S)-1-(methylamino)-1-oxo-3-prop-2-enoxypropan-2-yl]pentanamide;2,2,2-trifluoroacetic acid

(2R)-2-amino-4-methyl-N-[(2S)-1-(methylamino)-1-oxo-3-prop-2-enoxypropan-2-yl]pentanamide;2,2,2-trifluoroacetic acid (PubChem CID 11326614) has the molecular formula C15H26F3N3O5 and a molecular weight of 385.38 g/mol. Its IUPAC name is (2R)-2-amino-4-methyl-N-[(2S)-1-(methylamino)-1-oxo-3-prop-2-enoxypropan-2-yl]pentanamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: (2R)-2-amino-4-methyl-N-[(2S)-1-(methylamino)-1-oxo-3-prop-2-enoxypropan-2-yl]pentanamide;2,2,2-trifluoroacetic acid
• PubChem CID: 11326614
• Molecular Formula: C15H26F3N3O5
• Molecular Weight: 385.38 g/mol
• Exact Mass: 385.18
• IUPAC Name: (2R)-2-amino-4-methyl-N-[(2S)-1-(methylamino)-1-oxo-3-prop-2-enoxypropan-2-yl]pentanamide;2,2,2-trifluoroacetic acid
• SMILES: C=CCOC[C@H](NC(=O)[C@H](N)CC(C)C)C(=O)NC.O=C(O)C(F)(F)F
• InChI: InChI=1S/C13H25N3O3.C2HF3O2/c1-5-6-19-8-11(13(18)15-4)16-12(17)10(14)7-9(2)3;3-2(4,5)1(6)7/h5,9-11H,1,6-8,14H2,2-4H3,(H,15,18)(H,16,17);(H,6,7)/t10-,11+;/m1./s1
• InChIKey: KZZZQFNAPVCJDO-DHXVBOOMSA-N
• XLogP: 0.43
• TPSA: 130.75 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	385.38
LogP ≤ 5	0.43
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-4-methyl-N-[(2S)-1-(methylamino)-1-oxo-3-prop-2-enoxypropan-2-yl]pentanamide;2,2,2-trifluoroacetic acid?

The IUPAC name of (2R)-2-amino-4-methyl-N-[(2S)-1-(methylamino)-1-oxo-3-prop-2-enoxypropan-2-yl]pentanamide;2,2,2-trifluoroacetic acid (CID 11326614) is (2R)-2-amino-4-methyl-N-[(2S)-1-(methylamino)-1-oxo-3-prop-2-enoxypropan-2-yl]pentanamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for (2R)-2-amino-4-methyl-N-[(2S)-1-(methylamino)-1-oxo-3-prop-2-enoxypropan-2-yl]pentanamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for (2R)-2-amino-4-methyl-N-[(2S)-1-(methylamino)-1-oxo-3-prop-2-enoxypropan-2-yl]pentanamide;2,2,2-trifluoroacetic acid is C=CCOC[C@H](NC(=O)[C@H](N)CC(C)C)C(=O)NC.O=C(O)C(F)(F)F.

What is the InChIKey of (2R)-2-amino-4-methyl-N-[(2S)-1-(methylamino)-1-oxo-3-prop-2-enoxypropan-2-yl]pentanamide;2,2,2-trifluoroacetic acid?

The InChIKey is KZZZQFNAPVCJDO-DHXVBOOMSA-N. The full InChI is InChI=1S/C13H25N3O3.C2HF3O2/c1-5-6-19-8-11(13(18)15-4)16-12(17)10(14)7-9(2)3;3-2(4,5)1(6)7/h5,9-11H,1,6-8,14H2,2-4H3,(H,15,18)(H,16,17);(H,6,7)/t10-,11+;/m1./s1.

What are the key properties of (2R)-2-amino-4-methyl-N-[(2S)-1-(methylamino)-1-oxo-3-prop-2-enoxypropan-2-yl]pentanamide;2,2,2-trifluoroacetic acid?

(2R)-2-amino-4-methyl-N-[(2S)-1-(methylamino)-1-oxo-3-prop-2-enoxypropan-2-yl]pentanamide;2,2,2-trifluoroacetic acid has a molecular weight of 385.38 g/mol, XLogP of 0.43, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-amino-4-methyl-N-[(2S)-1-(methylamino)-1-oxo-3-prop-2-enoxypropan-2-yl]pentanamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 11326614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).