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Also known as: 6216-65-5, (s)-n-cbz-valinol, Benzyl n-[(2s)-1-hydroxy-3-methylbutan-2-yl]carbamate, N-benzyloxycarbonyl-l-valinol, Z-val-ol, N-benzyloxycarbonyl-valinol
Molecular Formula
C13H19NO3
Molecular Weight
237.29  g/mol
InChI Key
BGHASJBQTDDGLA-GFCCVEGCSA-N

CAS 6216-65-5
1 2D Structure

CAS 6216-65-5

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
benzyl N-[(2S)-1-hydroxy-3-methylbutan-2-yl]carbamate
2.1.2 InChI
InChI=1S/C13H19NO3/c1-10(2)12(8-15)14-13(16)17-9-11-6-4-3-5-7-11/h3-7,10,12,15H,8-9H2,1-2H3,(H,14,16)/t12-/m1/s1
2.1.3 InChI Key
BGHASJBQTDDGLA-GFCCVEGCSA-N
2.1.4 Canonical SMILES
CC(C)C(CO)NC(=O)OCC1=CC=CC=C1
2.1.5 Isomeric SMILES
CC(C)[C@@H](CO)NC(=O)OCC1=CC=CC=C1
2.2 Synonyms
2.2.1 Depositor-Supplied Synonyms

1. 6216-65-5

2. (s)-n-cbz-valinol

3. Benzyl N-[(2s)-1-hydroxy-3-methylbutan-2-yl]carbamate

4. N-benzyloxycarbonyl-l-valinol

5. Z-val-ol

6. N-benzyloxycarbonyl-valinol

7. Schembl5724016

8. Dtxsid80447732

9. Bghasjbqtddgla-gfccvegcsa-n

10. Mfcd00672539

11. Akos017547734

12. Ds-3371

13. Cs-0162138

14. C78355

15. En300-7216686

16. (s)-benzyl 1-hydroxy-3-methylbutan-2-ylcarbamate

17. Benzyl (s)-(1-hydroxy-3-methylbutan-2-yl)carbamate

18. Benzyl N-[(1s)-1-(hydroxymethyl)-2-methyl-propyl]carbamate

19. [(1s)-1-(hydroxymethyl)-2-methylpropyl]carbamic Acid Benzyl Ester

2.3 Create Date
2006-10-26
3 Chemical and Physical Properties
Molecular Weight 237.29 g/mol
Molecular Formula C13H19NO3
XLogP32.2
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count3
Rotatable Bond Count6
Exact Mass g/mol
Monoisotopic Mass g/mol
Topological Polar Surface Area58.6
Heavy Atom Count17
Formal Charge0
Complexity225
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1

BUILDING BLOCK

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