(2S)-2-[(2,2,2-trifluoroacetyl)amino]butanoic acid

C6H8F3NO3 — CID 79006992

IUPAC(2S)-2-[(2,2,2-trifluoroacetyl)amino]butanoic acid
SMILESCC[C@H](NC(=O)C(F)(F)F)C(=O)O
InChIInChI=1S/C6H8F3NO3/c1-2-3(4(11)12)10-5(13)6(7,8)9/h3H,2H2,1H3,(H,10,13)(H,11,12)/t3-/m0/s1
InChIKeyPEHBBHOVUUQKHN-VKHMYHEASA-N
MW199.13 g/mol
LogP0.53
Rot. Bonds3

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

(2S)-2-[(2,2,2-trifluoroacetyl)amino]butanoic acid (PubChem CID 79006992) has the molecular formula C6H8F3NO3 and a molecular weight of 199.13 g/mol. Its IUPAC name is (2S)-2-[(2,2,2-trifluoroacetyl)amino]butanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2,2,2-trifluoroacetyl)amino]butanoic acid
PubChem CID79006992
Molecular FormulaC6H8F3NO3
Molecular Weight199.13 g/mol
Exact Mass199.05
IUPAC Name(2S)-2-[(2,2,2-trifluoroacetyl)amino]butanoic acid
SMILESCC[C@H](NC(=O)C(F)(F)F)C(=O)O
InChIInChI=1S/C6H8F3NO3/c1-2-3(4(11)12)10-5(13)6(7,8)9/h3H,2H2,1H3,(H,10,13)(H,11,12)/t3-/m0/s1
InChIKeyPEHBBHOVUUQKHN-VKHMYHEASA-N
XLogP0.53
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.13
LogP ≤ 50.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-[[2-(ethylamino)-2-methylpropanoyl]amino]butanoic acid
CID 62835349
(2S)-4-[[(3S)-3-carboxy-3-[(2,2,2-trifluoroacetyl)amino]propyl]disulfanyl]-2-[(2,2,2-trifluoroacetyl)amino]butanoic acid
CID 11271129
2-[(3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl)amino]butanoic acid
CID 166390672
4-(hydroxyamino)-4-oxo-2-[(2,2,2-trifluoroacetyl)amino]butanoic acid
CID 23227676
3-phosphono-2-[(2,2,2-trifluoroacetyl)amino]propanoic acid
CID 22404055
(2S)-2-[(2,2-difluoroacetyl)amino]butanoic acid
CID 103513419
6-amino-2-[(2,2,2-trifluoroacetyl)amino]hexanoic acid;tetramethylazanium
CID 174851283
(2R)-2-[[2-(2,2,2-trifluoroethylamino)acetyl]amino]butanoic acid
CID 79260755
lithium;(2S)-6-amino-2-[(2,2,2-trifluoroacetyl)amino]hexanoic acid;hydride
CID 174851964
2-acetamidobutanoic acid;ethane;methanol
CID 143023346
ethyl 3-hydroxy-2-[(2,2,2-trifluoroacetyl)amino]propanoate
CID 58448718
(2R)-2-(4,4,4-trifluorobutylcarbamoylamino)butanoic acid
CID 115521367

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2,2,2-trifluoroacetyl)amino]butanoic acid?
The IUPAC name of (2S)-2-[(2,2,2-trifluoroacetyl)amino]butanoic acid (CID 79006992) is (2S)-2-[(2,2,2-trifluoroacetyl)amino]butanoic acid.
What is the SMILES notation for (2S)-2-[(2,2,2-trifluoroacetyl)amino]butanoic acid?
The canonical SMILES for (2S)-2-[(2,2,2-trifluoroacetyl)amino]butanoic acid is CC[C@H](NC(=O)C(F)(F)F)C(=O)O.
What is the InChIKey of (2S)-2-[(2,2,2-trifluoroacetyl)amino]butanoic acid?
The InChIKey is PEHBBHOVUUQKHN-VKHMYHEASA-N. The full InChI is InChI=1S/C6H8F3NO3/c1-2-3(4(11)12)10-5(13)6(7,8)9/h3H,2H2,1H3,(H,10,13)(H,11,12)/t3-/m0/s1.
What are the key properties of (2S)-2-[(2,2,2-trifluoroacetyl)amino]butanoic acid?
(2S)-2-[(2,2,2-trifluoroacetyl)amino]butanoic acid has a molecular weight of 199.13 g/mol, XLogP of 0.53, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2,2,2-trifluoroacetyl)amino]butanoic acid is sourced from PubChem (CID 79006992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).