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[ CAS No. 52615-97-1 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 52615-97-1
Chemical Structure| 52615-97-1
Structure of 52615-97-1 * Storage: {[proInfo.prStorage]}
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Product Details of [ 52615-97-1 ]

CAS No. :52615-97-1 MDL No. :MFCD00190761
Formula : C15H22ClNO4 Boiling Point : -
Linear Structure Formula :- InChI Key :YSDLFDMXCRFHTQ-YDALLXLXSA-N
M.W : 315.79 Pubchem ID :56777343
Synonyms :

Calculated chemistry of [ 52615-97-1 ]

Physicochemical Properties

Num. heavy atoms : 21
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.47
Num. rotatable bonds : 8
Num. H-bond acceptors : 5.0
Num. H-bond donors : 1.0
Molar Refractivity : 82.14
TPSA : 78.62 Ų

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) : -6.56 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 2.34
Log Po/w (WLOGP) : 2.44
Log Po/w (MLOGP) : 2.06
Log Po/w (SILICOS-IT) : 2.11
Consensus Log Po/w : 1.79

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.96
Solubility : 0.35 mg/ml ; 0.00111 mol/l
Class : Soluble
Log S (Ali) : -3.63
Solubility : 0.074 mg/ml ; 0.000234 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.48
Solubility : 0.104 mg/ml ; 0.000329 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.93

Safety of [ 52615-97-1 ]

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 [ 52615-97-1 ]

* 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 [ 52615-97-1 ]

[ 52615-97-1 ] Synthesis Path-Downstream   1~14

  • 1
  • [ 52615-97-1 ]
  • N2-benzyloxycarbonyl-L-aspartic acid α-tert-butyl ester dicyclohexylamine [ No CAS ]
  • [ 34897-56-8 ]
  • 2
  • [ 52615-97-1 ]
  • [ 146432-43-1 ]
  • [ 308821-54-7 ]
  • 3
  • [ 52615-97-1 ]
  • (S)-2-((S)-3-Amino-3-tert-butoxycarbonyl-propionylamino)-succinic acid 1-tert-butyl ester [ No CAS ]
  • 4
  • [ 52615-97-1 ]
  • (S)-4-benzyl 1-tert-butyl 2-(2-ethoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamido)succinate [ No CAS ]
  • 5
  • [ 52615-97-1 ]
  • (S)-4-benzyl 1-tert-butyl 2-(4-(5-((((R)-2-((R)-1-(N-(benzyloxy)formamido)propyl)heptanamido)methyl)carbamoyl)furan-2-yl)-2-ethoxybenzamido)succinate [ No CAS ]
  • 6
  • [ 89407-43-2 ]
  • [ 52615-97-1 ]
  • (S)-4-benzyl 1-tert-butyl 2-(4-bromo-2-ethoxybenzamido)succinate [ No CAS ]
YieldReaction ConditionsOperation in experiment
100% With N-ethyl-N,N-diisopropylamine; HATU; In N,N-dimethyl-formamide; at 20℃; for 1.0h; Step 1 : (S)-4-benzyl 1-tert-butyl 2-(4-bromo-2-ethoxybenzamido)succinate DIPEA (7.48 ml_, 42.8 mmol) was added to a stirring solution containing 4-bromo-2- ethoxybenzoic acid (3.5 g, 14.28 mmol),(S)-4-(benzyloxy)-1-(tert-butoxy)-1 ,4-dioxobutan-2- aminium chloride (4.96 g, 15.71 mmol), and HATU (6.52 g, 17.14 mmol) in DMF (40 ml_). The resulting solution was stirred at RT for 1 h. Water was added followed by EtOAc. The organics were washed with brine (2x). The combined washes were back-extracted using EtOAc. The combined organics were dried over MgS04, filtered, and concentrated. Purification by Si (0-100% EtOAc/Hex) afforded the title compound as a colorless oil. (7.03 g, 100% yield). MS (m/z) 506.0 (M+H)+
  • 7
  • [ 621-54-5 ]
  • [ 52615-97-1 ]
  • C24H29NO6 [ No CAS ]
YieldReaction ConditionsOperation in experiment
91% With N-ethyl-N,N-diisopropylamine; HATU; In N,N-dimethyl-formamide; at 20℃; for 4.0h; [0456] To a solution of 0.250 g (1.50 mmol) of 3-(3-hydroxyphenyl)propanoic acid in DMF (7 mL) was added 0.500 g (1.58 mmol) of 4-benzyl l-(tert-butyl) L-aspartate hydrochloride followed by 0.65 g (1.7 mmol) of HATU and 0.90 mL (5.2 mmol) of DIEA. The mixture was stirred at room temperature for 4 hours then diluted with water and extracted with EtOAc. The combined organic phase was washed with IN HC1 followed by saturated aqueous sodium bicarbonate and brine. The mixture was dried over anhydrous sodium sulfate and concentrated under reduced pressure. The residue was purified by flash silica gel chromatography and the eluent was concentrated under reduced pressure to provide 3-18-3 (0.587 g, 91%) as a clear oil.
  • 8
  • [ 52615-97-1 ]
  • C42H54FN3O9 [ No CAS ]
  • 9
  • [ 52615-97-1 ]
  • C33H38FN3O7 [ No CAS ]
  • 10
  • [ 52615-97-1 ]
  • C33H36FN3O6 [ No CAS ]
  • 11
  • [ 52615-97-1 ]
  • C17H21NO5 [ No CAS ]
  • 12
  • [ 52615-97-1 ]
  • C30H44N2O6 [ No CAS ]
  • 13
  • [ 52615-97-1 ]
  • C28H40N2O6 [ No CAS ]
  • 14
  • [ 1577-22-6 ]
  • [ 52615-97-1 ]
  • C21H29NO5 [ No CAS ]
YieldReaction ConditionsOperation in experiment
89.8% With triethylamine; HATU; In N,N-dimethyl-formamide; at 20℃; for 16.0h; [0582] To a solution of 04-benzyl 01 -tert-butyl (2S)-2-aminobutanedioate (25 g, 79mmol, HC1 salt) and 5-hexenoic acid (10 g, 91 mmol) in DMF (500.00 mL) was added HATU (37 g, 99 mmol) at room temperature. After being stirred for 5 min, TEA (43.9 mL, 320 mmol) was added at room temperature and the mixture was stirred at room temperature for 16hours. Water was added and the mixture was extracted with EtOAc. The extract was washed with brine and water then dried over anhydrous sodium sulfate, and concentrated under reduced pressure. The residue was purified by column chromatography to afford a residue (26.7 g, 89.8% yield) as a pale brown oil which was used as is. To the residue was added 2,2,2-trifluoroacetic acid (121.62 g, 1.07 mol) in an ice-bath, and the mixture was stirred at room temperature for 16 hours. Then the reaction mixture was concentrated under reduced pressure and azeotroped with toluene 3 times to afford, 4-10-1 (23 g, 102% yield) as a pale brown oil which was used for next step without further purifi cati on.
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