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

C8H13F3N2O3 — CID 7009573

IUPAC(2S)-2-amino-6-[(2,2,2-trifluoroacetyl)amino]hexanoic acid
SMILESN[C@@H](CCCCNC(=O)C(F)(F)F)C(=O)O
InChIInChI=1S/C8H13F3N2O3/c9-8(10,11)7(16)13-4-2-1-3-5(12)6(14)15/h5H,1-4,12H2,(H,13,16)(H,14,15)/t5-/m0/s1
InChIKeyPZZHRSVBHRVIMI-YFKPBYRVSA-N
MW242.20 g/mol
LogP0.25
Rot. Bonds6

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

(2S)-2-amino-6-[(2,2,2-trifluoroacetyl)amino]hexanoic acid (PubChem CID 7009573) has the molecular formula C8H13F3N2O3 and a molecular weight of 242.20 g/mol. Its IUPAC name is (2S)-2-amino-6-[(2,2,2-trifluoroacetyl)amino]hexanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-6-[(2,2,2-trifluoroacetyl)amino]hexanoic acid
PubChem CID7009573
Molecular FormulaC8H13F3N2O3
Molecular Weight242.20 g/mol
Exact Mass242.09
IUPAC Name(2S)-2-amino-6-[(2,2,2-trifluoroacetyl)amino]hexanoic acid
SMILESN[C@@H](CCCCNC(=O)C(F)(F)F)C(=O)O
InChIInChI=1S/C8H13F3N2O3/c9-8(10,11)7(16)13-4-2-1-3-5(12)6(14)15/h5H,1-4,12H2,(H,13,16)(H,14,15)/t5-/m0/s1
InChIKeyPZZHRSVBHRVIMI-YFKPBYRVSA-N
XLogP0.25
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.20
LogP ≤ 50.25
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-amino-6-[(2,2,2-trifluoroacetyl)amino]hexanoic acid?
The IUPAC name of (2S)-2-amino-6-[(2,2,2-trifluoroacetyl)amino]hexanoic acid (CID 7009573) is (2S)-2-amino-6-[(2,2,2-trifluoroacetyl)amino]hexanoic acid.
What is the SMILES notation for (2S)-2-amino-6-[(2,2,2-trifluoroacetyl)amino]hexanoic acid?
The canonical SMILES for (2S)-2-amino-6-[(2,2,2-trifluoroacetyl)amino]hexanoic acid is N[C@@H](CCCCNC(=O)C(F)(F)F)C(=O)O.
What is the InChIKey of (2S)-2-amino-6-[(2,2,2-trifluoroacetyl)amino]hexanoic acid?
The InChIKey is PZZHRSVBHRVIMI-YFKPBYRVSA-N. The full InChI is InChI=1S/C8H13F3N2O3/c9-8(10,11)7(16)13-4-2-1-3-5(12)6(14)15/h5H,1-4,12H2,(H,13,16)(H,14,15)/t5-/m0/s1.
What are the key properties of (2S)-2-amino-6-[(2,2,2-trifluoroacetyl)amino]hexanoic acid?
(2S)-2-amino-6-[(2,2,2-trifluoroacetyl)amino]hexanoic acid has a molecular weight of 242.20 g/mol, XLogP of 0.25, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-6-[(2,2,2-trifluoroacetyl)amino]hexanoic acid is sourced from PubChem (CID 7009573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).