CAS 666832-71-9

1 2D Structure

CAS 666832-71-9

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 Formula	C₈H₁₂F₃NO₃
Molecular Weight	227.18 g/mol
XLogP3	2
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	3
Exact Mass	227.07692773 g/mol
Monoisotopic Mass	227.07692773 g/mol
Topological Polar Surface Area	66.4 Å²
Heavy Atom Count	15
Formal Charge	0
Complexity	267
Isotope Atom Count	0
Defined Atom Stereocenter Count	1
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

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