sodium (2S)-6-amino-2-[(2,2,2-trifluoroacetyl)amino]hexanoate

C8H12F3N2NaO3 — CID 141479931

IUPACsodium (2S)-6-amino-2-[(2,2,2-trifluoroacetyl)amino]hexanoate
SMILESNCCCC[C@H](NC(=O)C(F)(F)F)C(=O)[O-].[Na+]
InChIInChI=1S/C8H13F3N2O3.Na/c9-8(10,11)7(16)13-5(6(14)15)3-1-2-4-12;/h5H,1-4,12H2,(H,13,16)(H,14,15);/q;+1/p-1/t5-;/m0./s1
InChIKeyXDFWKKPGNUSSJF-JEDNCBNOSA-M
MW264.18 g/mol
LogP-4.08
Rot. Bonds6

About sodium (2S)-6-amino-2-[(2,2,2-trifluoroacetyl)amino]hexanoate

sodium (2S)-6-amino-2-[(2,2,2-trifluoroacetyl)amino]hexanoate (PubChem CID 141479931) has the molecular formula C8H12F3N2NaO3 and a molecular weight of 264.18 g/mol. Its IUPAC name is sodium (2S)-6-amino-2-[(2,2,2-trifluoroacetyl)amino]hexanoate.

Molecular Properties

Compound Namesodium (2S)-6-amino-2-[(2,2,2-trifluoroacetyl)amino]hexanoate
PubChem CID141479931
Molecular FormulaC8H12F3N2NaO3
Molecular Weight264.18 g/mol
Exact Mass264.07
IUPAC Namesodium (2S)-6-amino-2-[(2,2,2-trifluoroacetyl)amino]hexanoate
SMILESNCCCC[C@H](NC(=O)C(F)(F)F)C(=O)[O-].[Na+]
InChIInChI=1S/C8H13F3N2O3.Na/c9-8(10,11)7(16)13-5(6(14)15)3-1-2-4-12;/h5H,1-4,12H2,(H,13,16)(H,14,15);/q;+1/p-1/t5-;/m0./s1
InChIKeyXDFWKKPGNUSSJF-JEDNCBNOSA-M
XLogP-4.08
TPSA95.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.18
LogP ≤ 5-4.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 sodium (2S)-6-amino-2-[(2,2,2-trifluoroacetyl)amino]hexanoate?
The IUPAC name of sodium (2S)-6-amino-2-[(2,2,2-trifluoroacetyl)amino]hexanoate (CID 141479931) is sodium (2S)-6-amino-2-[(2,2,2-trifluoroacetyl)amino]hexanoate.
What is the SMILES notation for sodium (2S)-6-amino-2-[(2,2,2-trifluoroacetyl)amino]hexanoate?
The canonical SMILES for sodium (2S)-6-amino-2-[(2,2,2-trifluoroacetyl)amino]hexanoate is NCCCC[C@H](NC(=O)C(F)(F)F)C(=O)[O-].[Na+].
What is the InChIKey of sodium (2S)-6-amino-2-[(2,2,2-trifluoroacetyl)amino]hexanoate?
The InChIKey is XDFWKKPGNUSSJF-JEDNCBNOSA-M. The full InChI is InChI=1S/C8H13F3N2O3.Na/c9-8(10,11)7(16)13-5(6(14)15)3-1-2-4-12;/h5H,1-4,12H2,(H,13,16)(H,14,15);/q;+1/p-1/t5-;/m0./s1.
What are the key properties of sodium (2S)-6-amino-2-[(2,2,2-trifluoroacetyl)amino]hexanoate?
sodium (2S)-6-amino-2-[(2,2,2-trifluoroacetyl)amino]hexanoate has a molecular weight of 264.18 g/mol, XLogP of -4.08, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (2S)-6-amino-2-[(2,2,2-trifluoroacetyl)amino]hexanoate is sourced from PubChem (CID 141479931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).