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HomeProduct name list(S)-2-((Methoxycarbonyl)aMino)-3-Methylbutanoic acid

(S)-2-((Methoxycarbonyl)aMino)-3-Methylbutanoic acid

(S)-2-((Methoxycarbonyl)aMino)-3-Methylbutanoic acid Structural

What is (S)-2-((Methoxycarbonyl)aMino)-3-Methylbutanoic acid?

The Uses of (S)-2-((Methoxycarbonyl)aMino)-3-Methylbutanoic acid

(S)-2-((Methoxycarbonyl)aMino)-3-Methylbutanoic acid can be used as Ledipasvir Intermediate, mainly used in laboratory R&D process and chemical production process.

Synthesis

1.png
Na2CO3 (1.83 g, 17.2 mmol) was added to an aq solution of NaOH (33 mL of 1 M/H2O, 33 mmol) and L-valine (3.900 g, 33.29 mmol) and the resulting solution was cooled with ice-water bath. Methyl chloroformate (2.8 mL, 36.1 mmol) was added dropwise, the cooling bath was removed and the reaction mixture was stirred at ambient temperature for 3.25 h. The reaction mixture was washed with ether (3x17 mL), and the aqueous phase was cooled with ice-water bath and acidified with conc HCl to a pH of 1-2, and extracted with CH2Cl2 (3x17 mL). The organic phase was dried (anhyd MgSO4), filtered, and concentrated in vacuo. Cap-1 as a white solid (5.00 g, 86%).

Properties of (S)-2-((Methoxycarbonyl)aMino)-3-Methylbutanoic acid

Melting point: 109.0 to 113.0 °C
Boiling point: 315.9±25.0 °C(Predicted)
Density  1.154±0.06 g/cm3(Predicted)
storage temp.  Sealed in dry,Room Temperature
form  powder to crystal
pka 4.44±0.10(Predicted)
color  White to Almost white
InChI InChI=1S/C7H13NO4/c1-4(2)5(6(9)10)8-7(11)12-3/h4-5H,1-3H3,(H,8,11)(H,9,10)/t5-/m0/s1

Safety information for (S)-2-((Methoxycarbonyl)aMino)-3-Methylbutanoic acid

Signal word Warning
Pictogram(s)
ghs
Exclamation Mark
Irritant
GHS07
GHS Hazard Statements H302:Acute toxicity,oral
H315:Skin corrosion/irritation
H319:Serious eye damage/eye irritation
H335:Specific target organ toxicity, single exposure;Respiratory tract irritation
Precautionary Statement Codes P261:Avoid breathing dust/fume/gas/mist/vapours/spray.
P280:Wear protective gloves/protective clothing/eye protection/face protection.
P301+P312:IF SWALLOWED: call a POISON CENTER or doctor/physician IF you feel unwell.
P302+P352:IF ON SKIN: wash with plenty of soap and water.
P305+P351+P338:IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continuerinsing.

Computed Descriptors for (S)-2-((Methoxycarbonyl)aMino)-3-Methylbutanoic acid

InChIKey CEFVHPDFGLDQKU-YFKPBYRVSA-N
SMILES C(O)(=O)[C@H](C(C)C)NC(OC)=O

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