2,2,2-trifluoroethyl (2S,3S)-2-amino-3-methylpentanoate

C8H14F3NO2 — CID 15170730

IUPAC2,2,2-trifluoroethyl (2S,3S)-2-amino-3-methylpentanoate
SMILESCC[C@H](C)[C@H](N)C(=O)OCC(F)(F)F
InChIInChI=1S/C8H14F3NO2/c1-3-5(2)6(12)7(13)14-4-8(9,10)11/h5-6H,3-4,12H2,1-2H3/t5-,6-/m0/s1
InChIKeyWQYMRQNWNSMNAV-WDSKDSINSA-N
MW213.20 g/mol
LogP1.47
Rot. Bonds4

About 2,2,2-trifluoroethyl (2S,3S)-2-amino-3-methylpentanoate

2,2,2-trifluoroethyl (2S,3S)-2-amino-3-methylpentanoate (PubChem CID 15170730) has the molecular formula C8H14F3NO2 and a molecular weight of 213.20 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl (2S,3S)-2-amino-3-methylpentanoate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl (2S,3S)-2-amino-3-methylpentanoate
PubChem CID15170730
Molecular FormulaC8H14F3NO2
Molecular Weight213.20 g/mol
Exact Mass213.10
IUPAC Name2,2,2-trifluoroethyl (2S,3S)-2-amino-3-methylpentanoate
SMILESCC[C@H](C)[C@H](N)C(=O)OCC(F)(F)F
InChIInChI=1S/C8H14F3NO2/c1-3-5(2)6(12)7(13)14-4-8(9,10)11/h5-6H,3-4,12H2,1-2H3/t5-,6-/m0/s1
InChIKeyWQYMRQNWNSMNAV-WDSKDSINSA-N
XLogP1.47
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.20
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl (3R)-2-amino-3-methylpentanoate;hydrochloride
CID 169227139
[1-oxo-1-(2,2,2-trifluoroethoxy)propan-2-yl] 2-methylbutanoate
CID 155645532
2,2,2-trifluoroethyl (2S)-2-amino-3,3-dimethylbutanoate
CID 15170731
chloro (2S,3S)-2-amino-3-methylpentanoate
CID 87588492
3-methylbutyl (2S)-2-amino-3-methylpentanoate
CID 61279066
2-cyclopropylethyl 2-amino-3-methylpentanoate
CID 106202709
2-cyclopropylethyl (2S,3S)-2-amino-3-methylpentanoate
CID 106202505
(2S)-2-amino-3-methylpentanamide
CID 10290817
(2S,3S)-2-amino-3-(113C)methylpentanoic acid
CID 10606774
(2S,3S)-2-(15N)azanyl-3-methylpentanoic acid
CID 10678279
bis(2,2,2-trifluoroethyl) (2R,3R)-2,3-dihydroxybutanedioate
CID 24867806
butan-2-yl 2-amino-3-methylpentanoate
CID 60903336

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl (2S,3S)-2-amino-3-methylpentanoate?
The IUPAC name of 2,2,2-trifluoroethyl (2S,3S)-2-amino-3-methylpentanoate (CID 15170730) is 2,2,2-trifluoroethyl (2S,3S)-2-amino-3-methylpentanoate.
What is the SMILES notation for 2,2,2-trifluoroethyl (2S,3S)-2-amino-3-methylpentanoate?
The canonical SMILES for 2,2,2-trifluoroethyl (2S,3S)-2-amino-3-methylpentanoate is CC[C@H](C)[C@H](N)C(=O)OCC(F)(F)F.
What is the InChIKey of 2,2,2-trifluoroethyl (2S,3S)-2-amino-3-methylpentanoate?
The InChIKey is WQYMRQNWNSMNAV-WDSKDSINSA-N. The full InChI is InChI=1S/C8H14F3NO2/c1-3-5(2)6(12)7(13)14-4-8(9,10)11/h5-6H,3-4,12H2,1-2H3/t5-,6-/m0/s1.
What are the key properties of 2,2,2-trifluoroethyl (2S,3S)-2-amino-3-methylpentanoate?
2,2,2-trifluoroethyl (2S,3S)-2-amino-3-methylpentanoate has a molecular weight of 213.20 g/mol, XLogP of 1.47, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl (2S,3S)-2-amino-3-methylpentanoate is sourced from PubChem (CID 15170730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).