[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino] 4-amino-4-butanoyloctadecanoate;2,2,2-trifluoroacetic acid

C29H54F3N3O6 — CID 175092101

About [[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino] 4-amino-4-butanoyloctadecanoate;2,2,2-trifluoroacetic acid

[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino] 4-amino-4-butanoyloctadecanoate;2,2,2-trifluoroacetic acid (PubChem CID 175092101) has the molecular formula C29H54F3N3O6 and a molecular weight of 597.76 g/mol. Its IUPAC name is [[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino] 4-amino-4-butanoyloctadecanoate;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: [[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino] 4-amino-4-butanoyloctadecanoate;2,2,2-trifluoroacetic acid
• PubChem CID: 175092101
• Molecular Formula: C29H54F3N3O6
• Molecular Weight: 597.76 g/mol
• Exact Mass: 597.40
• IUPAC Name: [[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino] 4-amino-4-butanoyloctadecanoate;2,2,2-trifluoroacetic acid
• SMILES: CCCCCCCCCCCCCCC(N)(CCC(=O)ON[C@H](C(N)=O)C(C)C)C(=O)CCC.O=C(O)C(F)(F)F
• InChI: InChI=1S/C27H53N3O4.C2HF3O2/c1-5-7-8-9-10-11-12-13-14-15-16-17-20-27(29,23(31)18-6-2)21-19-24(32)34-30-25(22(3)4)26(28)33;3-2(4,5)1(6)7/h22,25,30H,5-21,29H2,1-4H3,(H2,28,33);(H,6,7)/t25-,27?;/m0./s1
• InChIKey: KCXNZVJBHMNRJM-DENGTNMUSA-N
• XLogP: 6.12
• TPSA: 161.81 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 23
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.76
LogP ≤ 5	6.12
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino] 4-amino-4-butanoyloctadecanoate;2,2,2-trifluoroacetic acid?

The IUPAC name of [[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino] 4-amino-4-butanoyloctadecanoate;2,2,2-trifluoroacetic acid (CID 175092101) is [[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino] 4-amino-4-butanoyloctadecanoate;2,2,2-trifluoroacetic acid.

What is the SMILES notation for [[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino] 4-amino-4-butanoyloctadecanoate;2,2,2-trifluoroacetic acid?

The canonical SMILES for [[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino] 4-amino-4-butanoyloctadecanoate;2,2,2-trifluoroacetic acid is CCCCCCCCCCCCCCC(N)(CCC(=O)ON[C@H](C(N)=O)C(C)C)C(=O)CCC.O=C(O)C(F)(F)F.

What is the InChIKey of [[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino] 4-amino-4-butanoyloctadecanoate;2,2,2-trifluoroacetic acid?

The InChIKey is KCXNZVJBHMNRJM-DENGTNMUSA-N. The full InChI is InChI=1S/C27H53N3O4.C2HF3O2/c1-5-7-8-9-10-11-12-13-14-15-16-17-20-27(29,23(31)18-6-2)21-19-24(32)34-30-25(22(3)4)26(28)33;3-2(4,5)1(6)7/h22,25,30H,5-21,29H2,1-4H3,(H2,28,33);(H,6,7)/t25-,27?;/m0./s1.

What are the key properties of [[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino] 4-amino-4-butanoyloctadecanoate;2,2,2-trifluoroacetic acid?

[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino] 4-amino-4-butanoyloctadecanoate;2,2,2-trifluoroacetic acid has a molecular weight of 597.76 g/mol, XLogP of 6.12, 23 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino] 4-amino-4-butanoyloctadecanoate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 175092101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).