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[ CAS No. 23361-28-6 ] {[proInfo.proName]}

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Chemical Structure| 23361-28-6
Chemical Structure| 23361-28-6
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Product Details of [ 23361-28-6 ]

CAS No. :23361-28-6 MDL No. :MFCD00076997
Formula : C15H26N2O5 Boiling Point : -
Linear Structure Formula :- InChI Key :VUYWLCHFKCFCNH-QWRGUYRKSA-N
M.W : 314.38 Pubchem ID :11045256
Synonyms :

Calculated chemistry of [ 23361-28-6 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 22
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.8
Num. rotatable bonds : 8
Num. H-bond acceptors : 5.0
Num. H-bond donors : 2.0
Molar Refractivity : 85.4
TPSA : 95.94 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.95 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.38
Log Po/w (XLOGP3) : 1.78
Log Po/w (WLOGP) : 1.23
Log Po/w (MLOGP) : 0.8
Log Po/w (SILICOS-IT) : 0.69
Consensus Log Po/w : 1.38

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 0.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -2.38
Solubility : 1.3 mg/ml ; 0.00414 mol/l
Class : Soluble
Log S (Ali) : -3.41
Solubility : 0.121 mg/ml ; 0.000386 mol/l
Class : Soluble
Log S (SILICOS-IT) : -1.22
Solubility : 18.8 mg/ml ; 0.0598 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 3.47

Safety of [ 23361-28-6 ]

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 [ 23361-28-6 ]

* 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 [ 23361-28-6 ]

[ 23361-28-6 ] Synthesis Path-Downstream   1~10

  • 1
  • [ 38017-75-3 ]
  • [ 23361-28-6 ]
YieldReaction ConditionsOperation in experiment
90% With lithium hydroxide monohydrate; In tetrahydrofuran; at 25℃; for 2h; Compound 2 was produced by alkaline hydrolysis of 1 using a modified literature procedure. 31 1 (1.372 g, 4.18 mmol) was dissolved in a 3:1 mixture of tetrahydrofuran (THF) and water (60 mL + 20 mL respectively). LiOH.H2O (0.878 g, 20.89 mmol) was added and the reaction mixture was stirred for 2 h at room temperature. The reaction was quenched by acidification with 50 mL 0.5 M HCl, and the mixture was extracted with EtOAc (4 * 60 mL). The combined organic fraction was washed with brine (1 * 100 mL), dried over anhydrous MgSO4 and the solvents evaporated under reduced pressure to yield a white solid (1.186 g, 90%). 1H NMR (400 MHz, CDCl3) δ 9.37 (br s, 1H, carboxylic acid proton), 5.46 (d, J = 9.4 Hz, 1H, -NH), 4.55 (dd, J = 8.1, 4.8 Hz, 1H, 1 * Pro-αH), 4.26 (dd, J = 9.4, 6.8 Hz, 1H, 1 * Val-αH), 3.83-3.59 (m, 2H, 2 * Pro-δH), 2.25-1.86 (m, 5H, 2 * Pro-βH, 2 * Pro-γH and 1 * Val-βH), 1.40 (s, 9H, tButyl), 0.98 (d, J = 6.7 Hz, 3H, 3 * Val-γH), 0.91 (d, J = 6.7 Hz, 3H, 3 * Val-γH). 13C NMR (101 MHz, CDCl3) δ 174.5, 172.4, 155.9, 79.6, 59.1, 57.0, 47.5, 31.2, 28.5, 28.3, 24.8, 19.2, 17.6. ESI-MS (m/z): calcd for C15H26N2NaO5 (M + Na) m/z 337.1739 found 337.1734.
  • 2
  • [ 541-41-3 ]
  • [ 23361-28-6 ]
  • C18H30N2O7 [ No CAS ]
  • 3
  • [ 23361-28-6 ]
  • [ 112383-15-0 ]
  • [ 112383-16-1 ]
  • 4
  • (S)-1-((S)-2-tert-Butoxycarbonylamino-3-methyl-butyryl)-pyrrolidine-2-carboxylic acid ethyl ester [ No CAS ]
  • [ 23361-28-6 ]
  • 5
  • [ 23361-28-6 ]
  • [ 543-27-1 ]
  • C20H34N2O7 [ No CAS ]
  • 6
  • [ 124044-49-1 ]
  • [ 23361-28-6 ]
  • {(S)-1-[(S)-2-(1-Benzyl-3,3,3-trifluoro-2-hydroxy-propylcarbamoyl)-pyrrolidine-1-carbonyl]-2-methyl-propyl}-carbamic acid tert-butyl ester [ No CAS ]
  • 9
  • [ 77167-60-3 ]
  • [ 23361-28-6 ]
  • [ 213539-98-1 ]
  • 10
  • [ 110-89-4 ]
  • [ 23361-28-6 ]
  • [ 869307-54-0 ]
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