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[ CAS No. 13518-40-6 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 13518-40-6
Chemical Structure| 13518-40-6
Structure of 13518-40-6 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 13518-40-6 ]

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Product Details of [ 13518-40-6 ]

CAS No. :13518-40-6 MDL No. :MFCD00034863
Formula : C9H20ClNO2 Boiling Point : No data available
Linear Structure Formula :- InChI Key :AUIVQIHTTVPKFS-FJXQXJEOSA-N
M.W : 209.71 Pubchem ID :12490702
Synonyms :
Chemical Name :(S)-tert-Butyl 2-amino-3-methylbutanoate hydrochloride

Calculated chemistry of [ 13518-40-6 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.89
Num. rotatable bonds : 4
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 56.37
TPSA : 52.32 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.9 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 2.36
Log Po/w (WLOGP) : 2.11
Log Po/w (MLOGP) : 1.7
Log Po/w (SILICOS-IT) : 0.91
Consensus Log Po/w : 1.42

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 0.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -2.36
Solubility : 0.909 mg/ml ; 0.00433 mol/l
Class : Soluble
Log S (Ali) : -3.1
Solubility : 0.167 mg/ml ; 0.000796 mol/l
Class : Soluble
Log S (SILICOS-IT) : -1.29
Solubility : 10.8 mg/ml ; 0.0515 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.13

Safety of [ 13518-40-6 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P280-P305+P351+P338 UN#:
Hazard Statements:H302-H315-H319-H332-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 13518-40-6 ]

* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.

  • Downstream synthetic route of [ 13518-40-6 ]

[ 13518-40-6 ] Synthesis Path-Downstream   1~4

  • 1
  • [ 13518-40-6 ]
  • [ 27486-87-9 ]
  • (S)-2-((R)-2-Acetylamino-3-tritylsulfanyl-propionylamino)-3-methyl-butyric acid tert-butyl ester [ No CAS ]
  • 2
  • [ 97-08-5 ]
  • [ 13518-40-6 ]
  • [ 873923-16-1 ]
  • 3
  • [ 858103-94-3 ]
  • [ 91183-71-0 ]
  • [ 13518-40-6 ]
  • C39H45F2N3O7S2 [ No CAS ]
YieldReaction ConditionsOperation in experiment
Example 55; N-[4-((2R, 3R)-1-(4-fluorophenyl)-3-[2-(4-fluorophenyl)-2-hydroxyethyl] thio}-4- oxoazetidin-2-yl) phenoxy] acetyl}-D-valyl-L-methionine; N-[4-((2R,3R)-1-(4-Fluorophenyl)-3-[2-(4-fluorophenyl)-2-oxoethyl]thio}-4-oxoazetidin-2- yl) phenoxy] acetyl}-D-valine (13.3 mg, 0.023 mmol), tert-butyl L-methioninate hydrochloride (7.4 mg, 0.031 mmol) and N-methylmorpholine (10, ul, 0.091 mmol) were dissolved in 1 ml. After 5 minutes, TBTU (8.9 mg, 0.028 mmol) was added and the resulting suspension was stirred overnight. Additional tert-butyl L-methioninate hydrochloride (2.1 mg, 0087 mmol), N-methylmorpholine (5, ul, 45, umol) and TBTU (2.1 mg, 6.54 jumol) were added and the mixture was stirred for 2 h. The formation of the ester was confirmed. M/z 768.1 (M-H) and 770.0 (M+H). The yellow suspension was purified on silica gel (1g) and eluted with EtOAc: DCM (15: 85). The pure fractions were concentrated and formic acid (1.5 ml) was added. The solution was stirred at 50C overnight. The solvent was removed under reduced pressure. Toluene was added and removed under reduced pressure. The residue was dissolved in methanol (1 ml) and sodium borohydride (9.9 mg, 0.26 mmol) was added. The resulting reaction mixture was stirred for 10 minutes. Ammonium acetate (18.9 mg) was added and the solvent was removed under reduced pressure. The residue was purified with preparative HPLC on a C8 column. A gradient from 20% to 40 % MeCN in 0.1 M ammonium acetate buffer was used as eluent. After lyophilisation, the title compound was obtained as a white solid was obtained (4.6 mg, 28%). 1H-NMR (400 MHz, DMSO-d6) : 0.75 (d, 3H), 0.79 (d, 3H), 1.79-1. 97 (m, 3H), 1.99 (s, 3H), 2.36-2. 44 (m, 2H), 2.86-2. 92 (m, 2H), 2.24-4. 35 (m, 3H), 4.58 (d, 2H), 4.67-4. 76 (m, 1H), 5.03 (d, 0.5H), 5.5 (d, 0. 5H), 5.63 (t, 1H), 6.95 (d, 2H), 7.05-7. 16 (m, 4H), 7.18-7. 24 (m, 2H), 7.30-7. 38 (m, 2H), 7.82 (d, 1H), 7.37 (d, 1H). M/z : 714.0 (M-1) and 716.1 (M+H).
  • 4
  • [ 13518-40-6 ]
  • [ 193954-26-6 ]
  • Fmoc-L-β-HoAla-L-Val-O-t-Bu [ No CAS ]
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