dibutyl (2S)-2-[(2,2,2-trifluoroacetyl)amino]pentanedioate

C15H24F3NO5 — CID 14029271

IUPACdibutyl (2S)-2-[(2,2,2-trifluoroacetyl)amino]pentanedioate
SMILESCCCCOC(=O)CC[C@H](NC(=O)C(F)(F)F)C(=O)OCCCC
InChIInChI=1S/C15H24F3NO5/c1-3-5-9-23-12(20)8-7-11(13(21)24-10-6-4-2)19-14(22)15(16,17)18/h11H,3-10H2,1-2H3,(H,19,22)/t11-/m0/s1
InChIKeyYVLATHFLIIDMDU-NSHDSACASA-N
MW355.35 g/mol
LogP2.50
Rot. Bonds11

About dibutyl (2S)-2-[(2,2,2-trifluoroacetyl)amino]pentanedioate

dibutyl (2S)-2-[(2,2,2-trifluoroacetyl)amino]pentanedioate (PubChem CID 14029271) has the molecular formula C15H24F3NO5 and a molecular weight of 355.35 g/mol. Its IUPAC name is dibutyl (2S)-2-[(2,2,2-trifluoroacetyl)amino]pentanedioate.

Molecular Properties

Compound Namedibutyl (2S)-2-[(2,2,2-trifluoroacetyl)amino]pentanedioate
PubChem CID14029271
Molecular FormulaC15H24F3NO5
Molecular Weight355.35 g/mol
Exact Mass355.16
IUPAC Namedibutyl (2S)-2-[(2,2,2-trifluoroacetyl)amino]pentanedioate
SMILESCCCCOC(=O)CC[C@H](NC(=O)C(F)(F)F)C(=O)OCCCC
InChIInChI=1S/C15H24F3NO5/c1-3-5-9-23-12(20)8-7-11(13(21)24-10-6-4-2)19-14(22)15(16,17)18/h11H,3-10H2,1-2H3,(H,19,22)/t11-/m0/s1
InChIKeyYVLATHFLIIDMDU-NSHDSACASA-N
XLogP2.50
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.35
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dibutyl (2S)-2-[(2,2,2-trifluoroacetyl)amino]pentanedioate?
The IUPAC name of dibutyl (2S)-2-[(2,2,2-trifluoroacetyl)amino]pentanedioate (CID 14029271) is dibutyl (2S)-2-[(2,2,2-trifluoroacetyl)amino]pentanedioate.
What is the SMILES notation for dibutyl (2S)-2-[(2,2,2-trifluoroacetyl)amino]pentanedioate?
The canonical SMILES for dibutyl (2S)-2-[(2,2,2-trifluoroacetyl)amino]pentanedioate is CCCCOC(=O)CC[C@H](NC(=O)C(F)(F)F)C(=O)OCCCC.
What is the InChIKey of dibutyl (2S)-2-[(2,2,2-trifluoroacetyl)amino]pentanedioate?
The InChIKey is YVLATHFLIIDMDU-NSHDSACASA-N. The full InChI is InChI=1S/C15H24F3NO5/c1-3-5-9-23-12(20)8-7-11(13(21)24-10-6-4-2)19-14(22)15(16,17)18/h11H,3-10H2,1-2H3,(H,19,22)/t11-/m0/s1.
What are the key properties of dibutyl (2S)-2-[(2,2,2-trifluoroacetyl)amino]pentanedioate?
dibutyl (2S)-2-[(2,2,2-trifluoroacetyl)amino]pentanedioate has a molecular weight of 355.35 g/mol, XLogP of 2.50, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dibutyl (2S)-2-[(2,2,2-trifluoroacetyl)amino]pentanedioate is sourced from PubChem (CID 14029271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).