(2S)-2-acetamido-6-[(2,2,2-trifluoroacetyl)amino]hexanoic acid

C10H15F3N2O4 — CID 58560008

IUPAC(2S)-2-acetamido-6-[(2,2,2-trifluoroacetyl)amino]hexanoic acid
SMILESCC(=O)N[C@@H](CCCCNC(=O)C(F)(F)F)C(=O)O
InChIInChI=1S/C10H15F3N2O4/c1-6(16)15-7(8(17)18)4-2-3-5-14-9(19)10(11,12)13/h7H,2-5H2,1H3,(H,14,19)(H,15,16)(H,17,18)/t7-/m0/s1
InChIKeyRSPYKGURKHYXND-ZETCQYMHSA-N
MW284.23 g/mol
LogP0.42
Rot. Bonds7

About (2S)-2-acetamido-6-[(2,2,2-trifluoroacetyl)amino]hexanoic acid

(2S)-2-acetamido-6-[(2,2,2-trifluoroacetyl)amino]hexanoic acid (PubChem CID 58560008) has the molecular formula C10H15F3N2O4 and a molecular weight of 284.23 g/mol. Its IUPAC name is (2S)-2-acetamido-6-[(2,2,2-trifluoroacetyl)amino]hexanoic acid.

Molecular Properties

Compound Name(2S)-2-acetamido-6-[(2,2,2-trifluoroacetyl)amino]hexanoic acid
PubChem CID58560008
Molecular FormulaC10H15F3N2O4
Molecular Weight284.23 g/mol
Exact Mass284.10
IUPAC Name(2S)-2-acetamido-6-[(2,2,2-trifluoroacetyl)amino]hexanoic acid
SMILESCC(=O)N[C@@H](CCCCNC(=O)C(F)(F)F)C(=O)O
InChIInChI=1S/C10H15F3N2O4/c1-6(16)15-7(8(17)18)4-2-3-5-14-9(19)10(11,12)13/h7H,2-5H2,1H3,(H,14,19)(H,15,16)(H,17,18)/t7-/m0/s1
InChIKeyRSPYKGURKHYXND-ZETCQYMHSA-N
XLogP0.42
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.23
LogP ≤ 50.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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 (2S)-2-acetamido-6-[(2,2,2-trifluoroacetyl)amino]hexanoic acid?
The IUPAC name of (2S)-2-acetamido-6-[(2,2,2-trifluoroacetyl)amino]hexanoic acid (CID 58560008) is (2S)-2-acetamido-6-[(2,2,2-trifluoroacetyl)amino]hexanoic acid.
What is the SMILES notation for (2S)-2-acetamido-6-[(2,2,2-trifluoroacetyl)amino]hexanoic acid?
The canonical SMILES for (2S)-2-acetamido-6-[(2,2,2-trifluoroacetyl)amino]hexanoic acid is CC(=O)N[C@@H](CCCCNC(=O)C(F)(F)F)C(=O)O.
What is the InChIKey of (2S)-2-acetamido-6-[(2,2,2-trifluoroacetyl)amino]hexanoic acid?
The InChIKey is RSPYKGURKHYXND-ZETCQYMHSA-N. The full InChI is InChI=1S/C10H15F3N2O4/c1-6(16)15-7(8(17)18)4-2-3-5-14-9(19)10(11,12)13/h7H,2-5H2,1H3,(H,14,19)(H,15,16)(H,17,18)/t7-/m0/s1.
What are the key properties of (2S)-2-acetamido-6-[(2,2,2-trifluoroacetyl)amino]hexanoic acid?
(2S)-2-acetamido-6-[(2,2,2-trifluoroacetyl)amino]hexanoic acid has a molecular weight of 284.23 g/mol, XLogP of 0.42, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-acetamido-6-[(2,2,2-trifluoroacetyl)amino]hexanoic acid is sourced from PubChem (CID 58560008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).