1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(2S)-2-amino-5,5-difluoro-4,4-dimethylpentanoic acid

2.1.2 InChI

InChI=1S/C7H13F2NO2/c1-7(2,6(8)9)3-4(10)5(11)12/h4,6H,3,10H2,1-2H3,(H,11,12)/t4-/m0/s1

2.1.3 InChI Key

HRFIMCJTDKEPPV-BYPYZUCNSA-N

2.1.4 Canonical SMILES

CC(C)(CC(C(=O)O)N)C(F)F

2.1.5 Isomeric SMILES

CC(C)(C[C@@H](C(=O)O)N)C(F)F

2.2 Other Identifiers

2.2.1 UNII

06CA9QMG6Z

2.3 Synonyms

2.3.1 MeSH Synonyms

1. Nv 5138

2. Nv-5138

2.3.2 Depositor-Supplied Synonyms

1. Nv-5138

2. 2095886-80-7

3. 06ca9qmg6z

4. ((s)-2-amino-5,5-difluoro-4,4-dimethylpentanoic Acid

5. (2s)-2-amino-5,5-difluoro-4,4-dimethylpentanoic Acid

6. Pentanoic Acid, 2-amino-5,5-difluoro-4,4-dimethyl-, (2s)-

7. Unii-06ca9qmg6z

8. Chembl4650303

9. Schembl18762589

10. Dtxsid301336354

11. Ex-a5037

12. Zinc585143195

13. Nv-5138?

14. Hy-114384

15. Cs-0084893

16. K94

2.4 Create Date

2017-08-04

3 Chemical and Physical Properties

Molecular Formula	C₇H₁₃F₂NO₂
Molecular Weight	181.18 g/mol
XLogP3	-1
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	4
Exact Mass	181.09143498 g/mol
Monoisotopic Mass	181.09143498 g/mol
Topological Polar Surface Area	63.3 Å²
Heavy Atom Count	12
Formal Charge	0
Complexity	171
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

NV 5138

NV 5138

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