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CHEMISTRY

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Chemistry

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Also known as: 181289-34-9, (3s)-3-(2-amino-2-oxo-ethyl)-5-methyl-hexanoic acid, (s)-3-(carbamoylmethyl)-5-methylhexanoic acid, Hexanoic acid, 3-(2-amino-2-oxoethyl)-5-methyl-, (3s)-, Schembl664074, Dtxsid60628709

Molecular Formula

C₉H₁₇NO₃

Molecular Weight

187.24 g/mol

InChI Key

NPDKTSLVWGFPQG-ZETCQYMHSA-N

CAS 181289-34-9

1 2D Structure

CAS 181289-34-9

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(3S)-3-(2-amino-2-oxoethyl)-5-methylhexanoic acid

2.1.2 InChI

InChI=1S/C9H17NO3/c1-6(2)3-7(4-8(10)11)5-9(12)13/h6-7H,3-5H2,1-2H3,(H2,10,11)(H,12,13)/t7-/m0/s1

2.1.3 InChI Key

NPDKTSLVWGFPQG-ZETCQYMHSA-N

2.1.4 Canonical SMILES

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

2.1.5 Isomeric SMILES

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

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 181289-34-9

2. (3s)-3-(2-amino-2-oxo-ethyl)-5-methyl-hexanoic Acid

3. (s)-3-(carbamoylmethyl)-5-methylhexanoic Acid

4. Hexanoic Acid, 3-(2-amino-2-oxoethyl)-5-methyl-, (3s)-

5. Schembl664074

6. Dtxsid60628709

7. Bbl103502

8. Mfcd17676409

9. Stl557312

10. Zinc22005632

11. Akos017343031

12. Cs-0166135

13. (s)-3-carbamoylmethyl-5-methyl-hexanoic Acid

14. (3s)-3-(carbamoylmethyl)-5-methylhexanoic Acid

15. Au-004/43510389

16. (s)-(+)-3-(carbamoylmethyl)-5-methylhexanoic Acid

17. (s)-3-(2-amino-2-oxoethyl)-5-methylhexanoic Acid (pregabalin Impurity

2.3 Create Date

2007-12-05

3 Chemical and Physical Properties

Molecular Formula	C₉H₁₇NO₃
Molecular Weight	187.24 g/mol
XLogP3	0.7
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	6
Exact Mass	187.12084340 g/mol
Monoisotopic Mass	187.12084340 g/mol
Topological Polar Surface Area	80.4 Å²
Heavy Atom Count	13
Formal Charge	0
Complexity	189
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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