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2D Structure
Also known as: 666832-71-9, Uge73xpp8h, 3-methyl-n-(trifluoroacetyl)-l-valine, L-valine, 3-methyl-n-(trifluoroacetyl)-, (2s)-3,3-dimethyl-2-((2,2,2-trifluoroacetyl)amino)butanoic acid, (2s)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoic acid
Molecular Formula
C8H12F3NO3
Molecular Weight
227.18  g/mol
InChI Key
FCTPLAZWXGEGKO-SCSAIBSYSA-N
FDA UNII
UGE73XPP8H

1 2D Structure

2D Structure

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoic acid
2.1.2 InChI
InChI=1S/C8H12F3NO3/c1-7(2,3)4(5(13)14)12-6(15)8(9,10)11/h4H,1-3H3,(H,12,15)(H,13,14)/t4-/m1/s1
2.1.3 InChI Key
FCTPLAZWXGEGKO-SCSAIBSYSA-N
2.1.4 Canonical SMILES
CC(C)(C)C(C(=O)O)NC(=O)C(F)(F)F
2.1.5 Isomeric SMILES
CC(C)(C)[C@@H](C(=O)O)NC(=O)C(F)(F)F
2.2 Other Identifiers
2.2.1 UNII
UGE73XPP8H
2.3 Synonyms
2.3.1 Depositor-Supplied Synonyms

1. 666832-71-9

2. Uge73xpp8h

3. 3-methyl-n-(trifluoroacetyl)-l-valine

4. L-valine, 3-methyl-n-(trifluoroacetyl)-

5. (2s)-3,3-dimethyl-2-((2,2,2-trifluoroacetyl)amino)butanoic Acid

6. (2s)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoic Acid

7. Unii-uge73xpp8h

8. Schembl6658444

9. At25689

10. Bs-47527

11. Cs-0254971

2.4 Create Date
2012-10-19
3 Chemical and Physical Properties
Molecular Weight 227.18 g/mol
Molecular Formula C8H12F3NO3
XLogP32
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count3
Exact Mass227.07692773 g/mol
Monoisotopic Mass227.07692773 g/mol
Topological Polar Surface Area66.4 Ų
Heavy Atom Count15
Formal Charge0
Complexity267
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1