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[ CAS No. 131545-63-6 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 131545-63-6
Chemical Structure| 131545-63-6
Chemical Structure| 131545-63-6
Structure of 131545-63-6 * Storage: {[proInfo.prStorage]}
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Product Details of [ 131545-63-6 ]

CAS No. :131545-63-6 MDL No. :MFCD00237033
Formula : C26H25NO5 Boiling Point : -
Linear Structure Formula :- InChI Key :UCDMMWCWPVCHLL-BXKMTCNYSA-N
M.W :431.48 Pubchem ID :51340488
Synonyms :

Calculated chemistry of [ 131545-63-6 ]

Physicochemical Properties

Num. heavy atoms : 32
Num. arom. heavy atoms : 18
Fraction Csp3 : 0.23
Num. rotatable bonds : 10
Num. H-bond acceptors : 5.0
Num. H-bond donors : 2.0
Molar Refractivity : 120.36
TPSA : 84.86 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -5.76 cm/s

Lipophilicity

Log Po/w (iLOGP) : 3.51
Log Po/w (XLOGP3) : 4.47
Log Po/w (WLOGP) : 4.43
Log Po/w (MLOGP) : 3.02
Log Po/w (SILICOS-IT) : 4.22
Consensus Log Po/w : 3.93

Druglikeness

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

Water Solubility

Log S (ESOL) : -5.09
Solubility : 0.00353 mg/ml ; 0.00000817 mol/l
Class : Moderately soluble
Log S (Ali) : -5.97
Solubility : 0.00046 mg/ml ; 0.00000107 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -7.51
Solubility : 0.0000132 mg/ml ; 0.0000000305 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 3.0
Synthetic accessibility : 4.55

Safety of [ 131545-63-6 ]

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 [ 131545-63-6 ]

* 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 [ 131545-63-6 ]

[ 131545-63-6 ] Synthesis Path-Downstream   1~19

  • 1
  • [ 63219-23-8 ]
  • [ 131545-63-6 ]
  • [ 131545-58-9 ]
  • 2
  • [ 131545-63-6 ]
  • [(S)-1-((2R,3S)-2-Amino-3-benzyloxy-butyryl)-pyrrolidine-2-carbonyl]-methyl-amino}-acetic acid tert-butyl ester [ No CAS ]
  • 3
  • [ 131545-63-6 ]
  • [ 131545-59-0 ]
  • 4
  • [ 131545-63-6 ]
  • [ 131545-61-4 ]
  • 5
  • [ 131545-63-6 ]
  • (S)-2-(Carboxy-methyl-amino)-3-methyl-butyric acid (1R,2S)-2-{(1R,2S)-2-benzyloxy-1-[(S)-2-(carboxymethyl-methyl-carbamoyl)-pyrrolidine-1-carbonyl]-propylcarbamoyl}-2-(3-benzyloxy-4-methyl-2-nitro-benzoylamino)-1-methyl-ethyl ester [ No CAS ]
  • 6
  • [ 131545-63-6 ]
  • [ 131545-60-3 ]
  • 7
  • [ 2637-34-5 ]
  • [ 131545-63-6 ]
  • C31H28N2O4S [ No CAS ]
  • 8
  • [ 131545-63-6 ]
  • [ 1189357-55-8 ]
YieldReaction ConditionsOperation in experiment
81% A solution of Fmoc-D-Thr(OBzl) (5.0 mmol), DCC (6.0 mmol) and 2-mercaptopyridine (5.5 mmol) in 100 mL of EtOAc was stirred for 3 h. The white precipitate was filtered off and the filtrate was concentrated under vacuum. It was then diluted with 50 mL of THF and the solution was added slowly to a suspension of NaBH4 (10.0 mmol) in 20 mL of THF and 10 mL of water at 0 0C. After 30 min, the reaction was quenched by slow addition of ice-cold 5% HCl (aq) (50 mL) and extracted with ether (3 x 150 mL). The combined organic layers were washed with aqueous 10% NaHCO3 (3 x 40 mL), water (2 x 50 mL), and brine (1 x 40 mL). After drying (Na2SO4) and concentration under vacuum the crude residue was purified either by recrystallization from hexane-ether or silica gel column chromatography. Yield: 1.74 g (81%). 1H NMR (CDCl3, 300 MHz) delta 1.22 (d, J = 12 Hz, 3H), 2.65 (m, IH), 3.7 (m, 2H), 3.83 (m, IH), 4.2 (t, J = 6.6 Hz, IH), 4.35- 4.45 (m, 3H), 4.61 (d, J= 11.4, IH), 5.32 (m, IH), 7.28-7.4 (m, 9H), 7.58 (d, J= 7.2 Hz, 2H), 7.73 (d, J = 7.2 Hz, 2H). 13C NMR (CDCl3, 75 MHz) delta 16.2, 47.3, 56.7, 63.9, 66.9, 70.9, 74.4, 120.0, 125.1, 127.1, 127.7, 127.9, 128.0, 128.6, 138.0, 141.4, 144.0. HRMS (M+H) Calc'd: 418.2018; Found: 418.1696.
  • 9
  • [ 131545-63-6 ]
  • tert-butyl 2-((S)-2-((1R,2S)-1-(((9H-fluoren-9-yl)methoxy)carbonyl)amino-2-(benzyloxy)propyl)-4,5-dihydrooxazol-4-yl)acetate [ No CAS ]
  • 10
  • [ 131545-63-6 ]
  • tert-butyl 2-((S)-2-((1R,2S)-1-amino-2-(benzyloxy)propyl)-4,5-dihydrooxazol-4-yl)acetate [ No CAS ]
  • 11
  • [ 131545-63-6 ]
  • [ 440321-02-8 ]
  • C34H40N2O7 [ No CAS ]
  • 12
  • [ 98946-18-0 ]
  • [ 131545-63-6 ]
  • tert-butyl N-(((9H-fluoren-9-yl)methoxy)carbonyl)-O-benzyl-D-threoninate [ No CAS ]
  • 13
  • [ 131545-63-6 ]
  • tert-butyl O-benzyl-D-threoninate [ No CAS ]
  • 14
  • [ 131545-63-6 ]
  • tert-butyl O-benzyl-N-((pentafluorophenyl)sulfonyl)-D-threoninate [ No CAS ]
  • 15
  • [ 131545-63-6 ]
  • C22H24F5NO5S [ No CAS ]
  • 16
  • [ 131545-63-6 ]
  • C18H16F5NO5S [ No CAS ]
  • 17
  • [ 131545-63-6 ]
  • C18H15ClF5NO4S [ No CAS ]
  • 18
  • [ 131545-63-6 ]
  • C52H49F5N2O7S [ No CAS ]
  • 19
  • [ 35661-60-0 ]
  • [ 35661-39-3 ]
  • [ 131545-63-6 ]
  • [ 64-19-7 ]
  • Nα-(9-fluorenylmethyloxycarbonyl)-Nγ-2,2,4,6,7-pentamethyldihydrobenzofuran-5-sulfonyl-L-arginine [ No CAS ]
  • [ 378247-75-7 ]
  • Ac-Ala-Arg-Leu-P1-(7-amino-4-carbamoylmethylcoumarin), P1 = D-Thr(Bzl) [ No CAS ]
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