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[ CAS No. 56762-93-7 ] {[proInfo.proName]}

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Chemical Structure| 56762-93-7
Chemical Structure| 56762-93-7
Structure of 56762-93-7 * Storage: {[proInfo.prStorage]}

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Product Details of [ 56762-93-7 ]

CAS No. :56762-93-7 MDL No. :MFCD00145551
Formula : C14H19NO4S Boiling Point : -
Linear Structure Formula :- InChI Key :YGDBSBBHEWHVAJ-LBPRGKRZSA-N
M.W : 297.37 Pubchem ID :11141035
Synonyms :
Chemical Name :(S)-Methyl 2-(((benzyloxy)carbonyl)amino)-4-(methylthio)butanoate

Calculated chemistry of [ 56762-93-7 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 20
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.43
Num. rotatable bonds : 10
Num. H-bond acceptors : 4.0
Num. H-bond donors : 1.0
Molar Refractivity : 78.41
TPSA : 89.93 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.41 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.53
Log Po/w (XLOGP3) : 2.4
Log Po/w (WLOGP) : 2.06
Log Po/w (MLOGP) : 1.96
Log Po/w (SILICOS-IT) : 2.23
Consensus Log Po/w : 2.24

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.76
Solubility : 0.52 mg/ml ; 0.00175 mol/l
Class : Soluble
Log S (Ali) : -3.93
Solubility : 0.0349 mg/ml ; 0.000117 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.97
Solubility : 0.0322 mg/ml ; 0.000108 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 3.31

Safety of [ 56762-93-7 ]

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

Application In Synthesis of [ 56762-93-7 ]

* 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 [ 56762-93-7 ]

[ 56762-93-7 ] Synthesis Path-Downstream   1~10

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YieldReaction ConditionsOperation in experiment
In methanol; water; (S)-2-Benzyloxycarbonylamino-4-methanesulfinyl-butyric acid methyl ester (60) Sulfide 59 (5.40 g, 18.2 mmol) was dissolved in methanol (60 mL). This was cooled in ice and a solution of sodium metaperiodate (4.08 g, 1.05 equiv) in water (25 mL) was added dropwise over 10 mins. This was stirred in ice for 1 h and then at rt for a further 2 h. The resultant white precipitate was removed by filtration under vacuum, the residue washed with methanol and the filtrate concentrated in vacuo. The resultant colourless oil was partitioned between DCM and water. The aqueous phase was extracted twice more with DCM, methanol added to the combined organic extracts to obtain an homogenous solution and this was dried (MgSO4), filtered and concentrated in vacuo to afford a yellow oil, 5.69 g, 100%. This was obtained as a 1:1 mixture of diastereoisomers. 1H-NMR (500 MHz in CDCl3) 7.30-7.35 (5H, m, Ar-H), 6.00-6.08 (1H, m, NH), 5.10 (2H, s, CH2Ph), 4.44-4.50 (1H, m, CHCO2CH3), 3.75 (3H, s, CHCO2CH3), 2.67-2.77 (2H, m, CHCH2CH2S), 2.53-2.54 (3H, m, SCH3), 2.32-2.40 (1H, m, CHCH2CH2S), 2.09-2.19 (1H, m, CHCH2CH2S). 13C-NMR (75 MHz in CDCl3) 172.6, 156.0, 136.2, 128.6, 128.4, 128.3, 128.1, 128.0, 69.9, 53.5, 53.0, 52.4, 31.6, 29.8, 15.3. LRMS (ES) 314.1 (MH+). C14H19NO5S requires 314.1.
With sodium periodate; In methanol; water; at 20℃; for 3.0h;Cooling with ice; Sulfide 59 (5.40 g, 18.2 mmol) was dissolved in methanol (60 mL). This was cooled in ice and a solution of sodium metaperiodate (4.08 g, 1.05 equiv) in water (25 mL) was added dropwise over 10 mins. This was stirred in ice for 1 h and then at rt for a further 2 h. The resultant white precipitate was removed by filtration under vacuum, the residue washed with methanol and the filtrate concentrated in vacuo. The resultant colourless oil was partitioned between DCM and water. The aqueous phase was extracted twice more with DCM, methanol added to the combined organic extracts to obtain an homogenous solution and this was dried (MgSO4), filtered and concentrated in vacuo to afford a yellow oil, 5.69 g, 100%. This was obtained as a 1:1 mixture of diastereoisomers. 1H-NMR (500 MHz in CDCl3) 7.30-7.35 (5H, m, Ar-H), 6.00-6.08 (1H, m, NH), 5.10 (2H, s, CH2Ph), 4.44-4.50 (1H, m, CHCO2CH3), 3.75 (3H, s, CHCO2CH3), 2.67-2.77 (2H, m, CHCH2CH2S), 2.53-2.54 (3H, m, SCH3), 2.32-2.40 (1H, m, CHCH2CH2S), 2.09-2.19 (1H, m, CHCH2CH2S). 13C-NMR (75 MHz in CDCl3) 172.6, 156.0, 136.2, 128.6, 128.4, 128.3, 128.1, 128.0, 69.9, 53.5, 53.0, 52.4, 31.6, 29.8, 15.3. LRMS (ES) 314.1 (MH+). C14H19NO5S requires 314.1.
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