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[ CAS No. 269396-56-7 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 269396-56-7
Chemical Structure| 269396-56-7
Chemical Structure| 269396-56-7
Structure of 269396-56-7 * Storage: {[proInfo.prStorage]}
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Product Details of [ 269396-56-7 ]

CAS No. :269396-56-7 MDL No. :MFCD01860949
Formula : C15H19Cl2NO4 Boiling Point : -
Linear Structure Formula :- InChI Key :WJEUUKADFJNOHW-SNVBAGLBSA-N
M.W : 348.22 Pubchem ID :7009786
Synonyms :

Calculated chemistry of [ 269396-56-7 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 22
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.47
Num. rotatable bonds : 8
Num. H-bond acceptors : 4.0
Num. H-bond donors : 2.0
Molar Refractivity : 86.17
TPSA : 75.63 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.8 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.83
Log Po/w (XLOGP3) : 3.7
Log Po/w (WLOGP) : 3.9
Log Po/w (MLOGP) : 3.25
Log Po/w (SILICOS-IT) : 3.38
Consensus Log Po/w : 3.41

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.0
Solubility : 0.0345 mg/ml ; 0.0000991 mol/l
Class : Moderately soluble
Log S (Ali) : -4.98
Solubility : 0.00366 mg/ml ; 0.0000105 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -4.77
Solubility : 0.00586 mg/ml ; 0.0000168 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 2.9

Safety of [ 269396-56-7 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 269396-56-7 ]

* 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 [ 269396-56-7 ]

[ 269396-56-7 ] Synthesis Path-Downstream   1~53

  • 1
  • [ 504-78-9 ]
  • [ 269396-56-7 ]
  • [1-(3,4-dichloro-benzyl)-3-oxo-3-thiazolidin-3-yl-propyl]-carbamic acid <i>tert</i>-butyl ester [ No CAS ]
  • 2
  • [3-diazo-1-(3,4-dichloro-benzyl)-2-oxo-propyl]-carbamic acid <i>tert</i>-butyl ester [ No CAS ]
  • [ 269396-56-7 ]
  • 3
  • N-Boc-D-3,4-dichlorophenylalanine [ No CAS ]
  • [ 269396-56-7 ]
  • 4
  • [ 269396-56-7 ]
  • (R)-3-Amino-4-(3,4-dichloro-phenyl)-1-thiazolidin-3-yl-butan-1-one [ No CAS ]
  • 5
  • C18H23Cl2NO6 [ No CAS ]
  • [ 269396-56-7 ]
  • 6
  • (2S,3aS,6aS)-octahydrocyclopenta[b]pyrrole-2-carbonitrile; 4-methylbenzene-1-sulfonic acid [ No CAS ]
  • [ 269396-56-7 ]
  • tert-butyl N-[(2R)-4-[(2S,3aS,6aS)-2-cyanooctahydrocyclopenta[b]pyrrol-1-yl]-1-(3,4-dichlorophenyl)-4-oxobutan-2-yl]carbamate [ No CAS ]
YieldReaction ConditionsOperation in experiment
With benzotriazol-1-ol; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; triethylamine; In N,N-dimethyl-formamide; at 20℃; for 20.5h; General procedure: A solution of (3R)-3-[[(tert-butoxy)carbonyl]amino]-4-phenylbutanoic acid (compound 17a, 99.6mg, 0.357mmol) in DMF (5mL) was added HOBt (153mg, 1.134mmol) and EDCI (160mg, 0.81mmol). After stirring for 30min compound 24 (100mg, 0.324mmol) and TEA (0.16mL, 1.134mmol) were added. This solution was allowed to stir at room temperature for 20h and then the saturated NaHCO3 was added. The mixture was extracted with EtOAc and washed with saturated NaCl, dried over Na2SO4 and concentrated. The residue was purified with flash chromatography on silica gel, eluted with a mixture of PE/EA (4/1, v/v) to afford 25a (108mg, 85%) as a white solid.
  • 7
  • (2S,3aS,6aS)-octahydrocyclopenta[b]pyrrole-2-carbonitrile; 4-methylbenzene-1-sulfonic acid [ No CAS ]
  • [ 269396-56-7 ]
  • (2S,3aS,6aS)-1-[(3R)-3-amino-4-(3,4-dichlorophenyl)butanoyl]octahydrocyclopenta[b]pyrrole-2-carbonitrile [ No CAS ]
  • 8
  • [ 483366-11-6 ]
  • [ 269396-56-7 ]
  • tert-butyl N-[(2R)-4-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-1-(3,4-dichlorophenyl)-4-oxobutan-2-yl]carbamate [ No CAS ]
YieldReaction ConditionsOperation in experiment
With benzotriazol-1-ol; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; triethylamine; In N,N-dimethyl-formamide; at 20℃; for 20.5h; General procedure: A solution of (3R)-3-[[(tert-butoxy)carbonyl]amino]-4-phenylbutanoic acid (compound 17a, 108mg, 0.385mmol) in DMF (5mL) was added HOBt (166mg, 1.225mmol) and EDCI (154mg, 0.805mmol). After stirring for 30min compound 16 (100mg, 0.35mmol) and additional TEA (0.17mL, 1.225mmol) were added. This solution was allowed to stir at room temperature for 20h and then the saturated NaHCO3 was added. The mixture was extracted with EtOAc and washed with saturated NaCl, dried over Na2SO4 and concentrated. The residue was purified with flash chromatography on silica gel, eluted with a mixture of PE/EA (4/1, v/v) to afford 18a (112mg, 85%) as a white solid.
  • 9
  • [ 483366-11-6 ]
  • [ 269396-56-7 ]
  • (2S,4S)-1-[(3R)-3-amino-4-(3,4-dichlorophenyl)butanoyl]-4-fluoropyrrolidine-2-carbonitrile [ No CAS ]
  • 10
  • [ 852867-61-9 ]
  • [ 269396-56-7 ]
  • C30H36Cl2FN3O3 [ No CAS ]
  • 11
  • [ 269396-56-7 ]
  • C15H21Cl2NO3 [ No CAS ]
  • 12
  • [ 269396-56-7 ]
  • C15H19Cl2NO3 [ No CAS ]
  • 13
  • [ 269396-56-7 ]
  • C37H43Cl2FN4O4 [ No CAS ]
  • 14
  • [ 269396-56-7 ]
  • C32H35Cl2FN4O2 [ No CAS ]
  • 15
  • [ 269396-56-7 ]
  • C35H40Cl2FN5O3 [ No CAS ]
  • 16
  • [ 269396-56-7 ]
  • C34H38Cl2FN5O3 [ No CAS ]
  • 17
  • [ 269396-56-7 ]
  • C25H28Cl2FN3O [ No CAS ]
  • 18
  • [ 269396-56-7 ]
  • C25H30Cl2FN3 [ No CAS ]
  • 19
  • [ 269396-56-7 ]
  • C28H35Cl2FN4O [ No CAS ]
  • 20
  • [ 269396-56-7 ]
  • tert-butyl [1-(2-[(2R)-1-(3,4-dichlorophenyl)-4-(methylamino)-4-oxobutan-2-yl]amino}-2-oxoethyl)-2-oxo-2,3,4,5-tetrahydro-1H-1-benzazepin-3-yl]carbamate [ No CAS ]
  • 21
  • [ 269396-56-7 ]
  • (3R)-3-(2-(3-amino-2-oxo-2,3,4,5-tetrahydrobenzo[b]azepin-1-yl)acetamido)-4-(3,4-dichlorophenyl)-N-methylbutanamide [ No CAS ]
  • 22
  • [ 269396-56-7 ]
  • tert-butyl N-[(1S)-1-[(4-bromophenyl)methyl]-3-[[1-[2-[[(1R)-1-[(3,4-dichlorophenyl)methyl]-3-(methylamino)-3-oxopropyl]amino]-2-oxo-ethyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-3-oxo-propyl]carbamate [ No CAS ]
  • 23
  • [ 269396-56-7 ]
  • (3S)-3-amino-4-(4-bromophenyl)-N-[(3R)-1-[2-[[(1R)-1-[(3,4-dichlorophenyl)methyl]-3-(methylamino)-3-oxo-propyl]amino]-2-oxo-ethyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]butanamide [ No CAS ]
  • (3S)-3-amino-4-(4-bromophenyl)-N-[(3S)-1-[2-[[(1R)-1-[(3,4-dichlorophenyl)methyl]-3-(methylamino)-3-oxo-propyl]amino]-2-oxo-ethyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]butanamide [ No CAS ]
  • 24
  • [ 269396-56-7 ]
  • (3R)-methyl 3-(2-((3S)-3-((3S)-3-((tert-butoxycarbonyl)amino)-4-(4-(methylsulfinyl)phenyl)butanamido)-2-oxo-2,3,4,5-tetrahydro-1H-benzo[b]azepin-1-yl)acetamido)-4-(3,4-dichlorophenyl)butanoate [ No CAS ]
  • 25
  • [ 269396-56-7 ]
  • (3R)-methyl 3-(2-((3S)-3-((3S)-3-amino-4-(4-(methylsulfinyl)phenyl)butanamido)-2-oxo-2,3,4,5-tetrahydro-1H-benzo[b]azepin-1-yl)acetamido)-4-(3,4-dichlorophenyl)butanoate [ No CAS ]
  • 26
  • [ 269396-56-7 ]
  • (3R)-methyl 3-(2-((3S)-3-((3S)-3-((3-((tert-butoxycarbonyl)(methyl)amino)propyl)amino)-4-(4-(methylsulfinyl)phenyl)butanamido)-2-oxo-2,3,4,5-tetrahydro-1H-benzo[b]azepin-1-yl)acetamido)-4-(3,4-dichlorophenyl)butanoate [ No CAS ]
  • 27
  • [ 269396-56-7 ]
  • (3R)-methyl 4-(3,4-dichlorophenyl)-3-(2-((3S)-3-((3S)-3-((3-(methylamino)propyl)amino)-4-(4-(methylsulfinyl)phenyl)butanamido)-2-oxo-2,3,4,5-tetrahydro-1H-benzo[b]azepin-1-yl)acetamido)butanoate [ No CAS ]
  • 28
  • [ 269396-56-7 ]
  • (3R)-4-(3,4-dichlorophenyl)-3-(2-((3S)-3-((3S)-3-((3-(methylamino)propyl)amino)-4-(4-(methylsulfinyl)phenyl)butanamido)-2-oxo-2,3,4,5-tetrahydro-1H-benzo[b]azepin-1-yl)acetamido)butanoic acid [ No CAS ]
  • 29
  • [ 269396-56-7 ]
  • (1S,5S,13R)-13-[(3,4-dichlorophenyl)methyl]-5-[(4-methanesulfinylphenyl)methyl]-10-methyl-2,6,10,14,17-pentaazatricyclo[15.8.1.0^{18,23}]hexacosa-18(23),19,21-triene-3,11,15,26-tetrone [ No CAS ]
  • 30
  • [ 269396-56-7 ]
  • (R)-methyl 3-(2-((S)-3-((S)-3-((tert-butoxycarbonyl)amino)-4-(4-sulfamoylphenyl)butanamido)-2-oxo-2,3,4,5-tetrahydro-1H-benzo[b]azepin-1-yl)acetamido)-4-(3,4-dichlorophenyl)butanoate [ No CAS ]
  • 31
  • [ 269396-56-7 ]
  • (R)-methyl 3-(2-((S)-3-((S)-3-amino-4-(4-sulfamoylphenyl)butanamido)-2-oxo-2,3,4,5-tetrahydro-1H-benzo[b]azepin-1-yl)acetamido)-4-(3,4-dichlorophenyl)butanoate [ No CAS ]
  • 32
  • [ 269396-56-7 ]
  • C42H54Cl2N6O9S [ No CAS ]
  • 33
  • [ 269396-56-7 ]
  • C41H52Cl2N6O9S [ No CAS ]
  • 34
  • [ 269396-56-7 ]
  • C36H44Cl2N6O7S [ No CAS ]
  • 35
  • [ 269396-56-7 ]
  • 4-[(5R,13S,17S)-5-(3,4-dichlorobenzyl)-8-methyl-3,7,15,24-tetraoxo-2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19-octadecahydro-1,17-methano-1,4,8,12,16-benzopentaazacyclohenicosin-13-yl]methyl}benzenesulfonamide [ No CAS ]
  • 36
  • [ 269396-56-7 ]
  • (5R,13S,17S)-5-[(3,4-dichlorophenyl)methyl]-13-[4-(S-methanesulfonimidoyl)phenyl]methyl}-8-methyl-5,6,9,10,11,12,13,14,16,17,18,19-dodecahydro-1,17-methano-1,4,8,12,16-benzopentaazacyclohenicosine-3,7,15,24(2H,4H,8H)-tetrone [ No CAS ]
  • 37
  • [ 269396-56-7 ]
  • (R)-methyl 3-(2-((S)-3-((S)-3-((tertbutoxycarbonyl)amino)-4-(4-(methylsulfonyl)phenyl)butanamido)-2-oxo-2,3,4,5-tetrahydro-1Hbenzo[b]azepin-1-yl)acetamido)-4-(3,4-dichlorophenyl)butanoate [ No CAS ]
  • 38
  • [ 269396-56-7 ]
  • (R)-methyl 3-(2-((S)-3-((S)-3-amino-4-(4-(methylsulfonyl)phenyl)butanamido)-2-oxo-2,3,4,5-tetrahydro-1Hbenzo[b]azepin-1-yl)acetamido)-4-(3,4-dichlorophenyl)butanoate [ No CAS ]
  • 39
  • [ 269396-56-7 ]
  • C43H55Cl2N5O9S [ No CAS ]
  • 40
  • [ 269396-56-7 ]
  • (R)-3-(2-((S)-3-((S)-3-((3-((tert-butoxycarbonyl)(methyl)amino)propyl)amino)-4-(4-(methylsulfonyl)phenyl)butanamido)-2-oxo-2,3,4,5-tetrahydro-1H-benzo[b]azepin-1-yl)acetamido)-4-(3,4-dichlorophenyl)butanoic acid [ No CAS ]
  • 41
  • [ 269396-56-7 ]
  • (R)-4-(3,4-dichlorophenyl)-3-(2-((S)-3-((S)-3-((3-(methylamino)propyl)amino)-4-(4-(methylsulfonyl)phenyl)butanamido)-2-oxo-2,3,4,5-tetrahydro-1H-benzo[b]azepin-1-yl)acetamido)butanoic acid [ No CAS ]
  • 42
  • [ 269396-56-7 ]
  • (5R,13S,17S)-5-(3,4-dichlorobenzyl)-8-methyl-13-[4-(methylsulfonyl)benzyl]-5,6,9,10,11,12,13,14,16,17,18,19-dodecahydro-1,17-methano-1,4,8,12,16-benzopentaazacyclohenicosine-3,7,15,24(2H,4H,8H)-tetrone [ No CAS ]
  • 43
  • [ 269396-56-7 ]
  • ((S)-1-(2-(((R)-1-(3,4-dichlorophenyl)-4-(methylamino)-4-oxobutan-2-yl)amino)-2-oxoethyl)-2-oxo-2,3,4,5-tetrahydro-1H-benzo[b]azepin-3-yl)carbamate [ No CAS ]
  • 44
  • [ 269396-56-7 ]
  • (R)-3-(2-((S)-3-amino-2-oxo-2,3,4,5-tetrahydro-1H-benzo[b]azepin-1-yl)acetamido)-4-(3,4-dichlorophenyl)-N-methylbutanamide [ No CAS ]
  • 45
  • [ 269396-56-7 ]
  • tert-butyl ((S)-1-(4-chlorophenyl)-4-(((S)-1-(2-(((R)-1-(3,4-dichlorophenyl)-4-(methylamino)-4-oxobutan-2-yl)amino)-2-oxoethyl)-2-oxo-2,3,4,5-tetrahydro-1H-benzo[b]azepin-3-yl)amino)-4-oxobutan-2-yl)carbamate [ No CAS ]
  • 46
  • [ 269396-56-7 ]
  • (S)-3-amino-4-(4-chlorophenyl)-N-((S)-1-(2-(((R)-1-(3,4-dichlorophenyl)-4-(methylamino)-4-oxobutan-2-yl)amino)-2-oxoethyl)-2-oxo-2,3,4,5-tetrahydro-1H-benzo[b]azepin-3-yl)butanamide [ No CAS ]
  • 47
  • [ 269396-56-7 ]
  • tert-butyl ((S)-4-(((S)-1-(2-(((R)-1-(3,4-dichlorophenyl)-4-(methylamino)-4-oxobutan-2-yl)amino)-2-oxoethyl)-2-oxo-2,3,4,5-tetrahydro-1H-benzo[b]azepin-3-yl)amino)-4-oxo-1-phenylbutan-2-yl)carbamate [ No CAS ]
  • 48
  • [ 269396-56-7 ]
  • (S)-3-amino-N-((S)-1-(2-(((R)-1-(3,4-dichlorophenyl)-4-(methylamino)-4-oxobutan-2-yl)amino)-2-oxoethyl)-2-oxo-2,3,4,5-tetrahydro-1H-benzo[b]azepin-3-yl)-4-phenylbutanamide [ No CAS ]
  • 49
  • [ 269396-56-7 ]
  • (R)-methyl 3-(2-((S)-3-((tert-butoxycarbonyl)amino)-2-oxo-2,3,4,5-tetrahydro-1H-benzo[b]azepin-1-yl)acetamido)-4-(3,4-dichlorophenyl)butanoate [ No CAS ]
  • 50
  • [ 269396-56-7 ]
  • (R)-methyl 3-(2-((S)-3-amino-2-oxo-2,3,4,5-tetrahydro-1H-benzo[b]azepin-1-yl)acetamido)-4-(3,4-dichlorophenyl)butanoate [ No CAS ]
  • 51
  • [ 269396-56-7 ]
  • (R)-3-amino-4-(3,4-dichlorophenyl)-N-methylbutanamide [ No CAS ]
  • 52
  • [ 67-56-1 ]
  • [ 269396-56-7 ]
  • (R)-methyl 3-amino-4-(3,4-dichlorophenyl)butanoate [ No CAS ]
  • 53
  • [ 74-89-5 ]
  • [ 269396-56-7 ]
  • tert-butyl N-[(1R)-1-[(3,4-dichlorophenyl)methyl]-3-(methylamino)-3-oxo-propyl]carbamate [ No CAS ]
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