(2S)-2-amino-5-(2,2,2-trifluoroacetyl)oxyhexanoic acid

C8H12F3NO4 — CID 178040034

IUPAC(2S)-2-amino-5-(2,2,2-trifluoroacetyl)oxyhexanoic acid
SMILESCC(CC[C@H](N)C(=O)O)OC(=O)C(F)(F)F
InChIInChI=1S/C8H12F3NO4/c1-4(2-3-5(12)6(13)14)16-7(15)8(9,10)11/h4-5H,2-3,12H2,1H3,(H,13,14)/t4?,5-/m0/s1
InChIKeyQVGUIQFLXVCYDD-AKGZTFGVSA-N
MW243.18 g/mol
LogP0.67
Rot. Bonds5

About (2S)-2-amino-5-(2,2,2-trifluoroacetyl)oxyhexanoic acid

(2S)-2-amino-5-(2,2,2-trifluoroacetyl)oxyhexanoic acid (PubChem CID 178040034) has the molecular formula C8H12F3NO4 and a molecular weight of 243.18 g/mol. Its IUPAC name is (2S)-2-amino-5-(2,2,2-trifluoroacetyl)oxyhexanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-5-(2,2,2-trifluoroacetyl)oxyhexanoic acid
PubChem CID178040034
Molecular FormulaC8H12F3NO4
Molecular Weight243.18 g/mol
Exact Mass243.07
IUPAC Name(2S)-2-amino-5-(2,2,2-trifluoroacetyl)oxyhexanoic acid
SMILESCC(CC[C@H](N)C(=O)O)OC(=O)C(F)(F)F
InChIInChI=1S/C8H12F3NO4/c1-4(2-3-5(12)6(13)14)16-7(15)8(9,10)11/h4-5H,2-3,12H2,1H3,(H,13,14)/t4?,5-/m0/s1
InChIKeyQVGUIQFLXVCYDD-AKGZTFGVSA-N
XLogP0.67
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.18
LogP ≤ 50.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[(2R)-2-(2,2,2-trifluoroacetyl)oxypropyl] 2,2,2-trifluoroacetate
CID 14535341
tridecan-2-yl 2,2,2-trifluoroacetate
CID 536345
(2S,5S)-2,5-diaminohexanedioic acid
CID 22871875
(2R)-2-amino-5-methylhexanoic acid
CID 40537121
(2S,5R)-2,5-diamino-6,6,6-trifluorohexanoic acid
CID 39869181
2-amino-5-(4-methylbenzoyl)oxyhexanoic acid
CID 178040029
(2S,5S)-2-amino-5-(diaminomethylideneamino)hexanoic acid;bis(2,2,2-trifluoroacetic acid)
CID 23657389
(2S)-2-amino-5-methylhexanoic acid;hydrate
CID 141394996
(2R)-2-(15N)azanyl(313C)pentanoic acid
CID 157463358
(2R)-2-amino(311C)pentanoic acid
CID 55291456
(2S)-2-amino-5-[[(1S)-1-carboxyethyl]amino]-5-oxopentanoic acid;2,2,2-trifluoroacetic acid
CID 166603904
(1-amino-2,2-dimethylpropyl) 2,2,2-trifluoroacetate
CID 87865006

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-5-(2,2,2-trifluoroacetyl)oxyhexanoic acid?
The IUPAC name of (2S)-2-amino-5-(2,2,2-trifluoroacetyl)oxyhexanoic acid (CID 178040034) is (2S)-2-amino-5-(2,2,2-trifluoroacetyl)oxyhexanoic acid.
What is the SMILES notation for (2S)-2-amino-5-(2,2,2-trifluoroacetyl)oxyhexanoic acid?
The canonical SMILES for (2S)-2-amino-5-(2,2,2-trifluoroacetyl)oxyhexanoic acid is CC(CC[C@H](N)C(=O)O)OC(=O)C(F)(F)F.
What is the InChIKey of (2S)-2-amino-5-(2,2,2-trifluoroacetyl)oxyhexanoic acid?
The InChIKey is QVGUIQFLXVCYDD-AKGZTFGVSA-N. The full InChI is InChI=1S/C8H12F3NO4/c1-4(2-3-5(12)6(13)14)16-7(15)8(9,10)11/h4-5H,2-3,12H2,1H3,(H,13,14)/t4?,5-/m0/s1.
What are the key properties of (2S)-2-amino-5-(2,2,2-trifluoroacetyl)oxyhexanoic acid?
(2S)-2-amino-5-(2,2,2-trifluoroacetyl)oxyhexanoic acid has a molecular weight of 243.18 g/mol, XLogP of 0.67, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-5-(2,2,2-trifluoroacetyl)oxyhexanoic acid is sourced from PubChem (CID 178040034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).