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(2S)-2-[1-benzyl-2-(tert-butoxycarbonyl)hydrazino]-3-methylbutanoate structure
(2S)-2-[1-benzyl-2-(tert-butoxycarbonyl)hydrazino]-3-methylbutanoate structure

(2S)-2-[1-benzyl-2-(tert-butoxycarbonyl)hydrazino]-3-methylbutanoate

Iupac Name:1-bromo-4-iodo-2-(trifluoromethyl)benzene
CAS No.:364-11-4
Molecular Weight:350.899
1. Names and Identifiers
1.1 Name
(2S)-2-[1-benzyl-2-(tert-butoxycarbonyl)hydrazino]-3-methylbutanoate
1.2 Synonyms

(S)-(+)-N(ALPHA)-BENZYL-N(BETA)-BOC-(L)-HYDRAZINOVALINE DTXSID30426537 zinc02379280

1.3 CAS No.
364-11-4
1.4 CID
12187219
1.5 Molecular Formula
C22H30O8S2 (isomer)
1.6 Inchi
InChI=1S/C7H3BrF3I/c8-6-2-1-4(12)3-5(6)7(9,10)11/h1-3H
1.7 InChkey
FTWFSTRWRXORSH-UHFFFAOYSA-N
1.8 Canonical Smiles
C1=CC(=C(C=C1I)C(F)(F)F)Br
1.9 Isomers Smiles
C1=CC(=C(C=C1I)C(F)(F)F)Br
2. Properties
3.1 Density
1.692
3.2 Melting Point
78-80 oC (water )
3.3 Boiling Point
°Cat760mmHg
3.4 StorageTemp
0-6°C
3. Computational chemical data
  • Molecular Weight:350.899g/mol
  • Molecular Formula:C22H30O8S2
  • Compound Is Canonicalized:True
  • XLogP3-AA:4.1
  • Exact Mass:349.84149
  • Monoisotopic Mass:349.84149
  • Complexity:159
  • Rotatable Bond Count:0
  • Hydrogen Bond Donor Count:0
  • Hydrogen Bond Acceptor Count:3
  • Topological Polar Surface Area:0
  • Heavy Atom Count:12
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
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