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[ CAS No. 208522-10-5 ] {[proInfo.proName]}

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Chemical Structure| 208522-10-5
Chemical Structure| 208522-10-5
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Product Details of [ 208522-10-5 ]

CAS No. :208522-10-5 MDL No. :MFCD00273432
Formula : C12H23NO4 Boiling Point : -
Linear Structure Formula :- InChI Key :PMBPWNBVQINJRH-VIFPVBQESA-N
M.W : 245.32 Pubchem ID :22859487
Synonyms :

Calculated chemistry of [ 208522-10-5 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 17
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.83
Num. rotatable bonds : 8
Num. H-bond acceptors : 4.0
Num. H-bond donors : 2.0
Molar Refractivity : 66.08
TPSA : 75.63 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.95 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.38
Log Po/w (XLOGP3) : 2.6
Log Po/w (WLOGP) : 2.4
Log Po/w (MLOGP) : 1.7
Log Po/w (SILICOS-IT) : 1.32
Consensus Log Po/w : 2.08

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.47
Solubility : 0.829 mg/ml ; 0.00338 mol/l
Class : Soluble
Log S (Ali) : -3.84
Solubility : 0.0357 mg/ml ; 0.000145 mol/l
Class : Soluble
Log S (SILICOS-IT) : -1.89
Solubility : 3.14 mg/ml ; 0.0128 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 2.92

Safety of [ 208522-10-5 ]

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 [ 208522-10-5 ]

* 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 [ 208522-10-5 ]

[ 208522-10-5 ] Synthesis Path-Downstream   1~19

  • 1
  • [ 7541-02-8 ]
  • [ 208522-10-5 ]
  • C20H27N3O4 [ No CAS ]
  • 2
  • [ 208522-10-5 ]
  • ((S)-1-Hydroxymethyl-4-methyl-pentyl)-carbamic acid tert-butyl ester [ No CAS ]
  • 3
  • (S)-2-tert-Butoxycarbonylamino-5-methyl-hexanoic acid tert-butyl ester [ No CAS ]
  • [ 208522-10-5 ]
  • 4
  • [ 208522-10-5 ]
  • (S)-2-(3-Methyl-butyl)-aziridine-1-carboxylic acid tert-butyl ester [ No CAS ]
  • 5
  • [ 68176-57-8 ]
  • [ 208522-10-5 ]
  • [ 1449474-58-1 ]
YieldReaction ConditionsOperation in experiment
With 2,4,6-tripropyl-1,3,5,2,4,6-trioxatriphosphinane-2,4,6-trioxide; In 1,4-dioxane; ethyl acetate; at 100℃; for 16h; General procedure: Step 1 To Monomer B (100 pmol, 1 eq) was added 4-terf-butyl-1 ,2-diaminobenzene (0.2M solution in dioxane, 500 mu, 100 mupiiotaomicronIota, 1 eq) followed by DIEA (300 mu, 3 eq) and T3P (50% solution in EtOAc, 200 mupiiotaomicronIota, 2 eq). The reaction was shaken at 100C for 16 hours before concentrating in vacuo and purifying by preparative HPLC to afford Intermediate AB. Step 2 To Intermediate AB was added a solution of TFA in DCM (2 mL, TFA/DCM V/V=1/5) and the reaction was shaken at 30C for 5 hours before concentrating in vacuo to afford the final compounds as their TFA salts unless otherwise described. LCMS QC: Welch XB-C18 2.1 50mm 5pm/0.05%TFA
  • 6
  • [ 68176-57-8 ]
  • [ 208522-10-5 ]
  • (1S)-1-(5-tert-butyl-1H-benzimidazol-2-yl)-4-methylpentan-1-amine trifluoroacetate [ No CAS ]
  • 7
  • [ 3034-22-8 ]
  • [ 208522-10-5 ]
  • C15H24BrN3O3S [ No CAS ]
YieldReaction ConditionsOperation in experiment
General procedure: The relevant Boc-AA1-OH (1.1 equiv), TBTU (1.1 equiv) and DIEA (2.0 equiv) were dissolved in CH2Cl2 anhydrous at room temperature and the mixture stirred for 30 min prior to addition of bromothiazole 5 (1.0 equiv). The mixture was stirred and allowed to proceed at room temperature for further 23h, with periodic monitoring by TLC. The solvent was then reduced at 3mL and the residue was submitted to column chromatography on silica using DCM/Acetone 10:1 (v/v).
  • 8
  • [ 208522-10-5 ]
  • C10H16BrN3OS [ No CAS ]
  • 9
  • [ 208522-10-5 ]
  • tert-butyl ((2S)-3-(4-((tert-butyldimethylsilyl)oxy)phenyl)-1-(((2S)-1-(((2RS)-(4-fluoro-3-nitrophenyl)-2-hydroxyethyl)amino)-5-methyl-1-oxohexan-2-yl)amino)-1-oxopropan-2-yl)carbamate [ No CAS ]
  • 10
  • [ 208522-10-5 ]
  • tert-butyl ((8S,11S)-(4RS)-hydroxy-8-iso-pentyl-32-nitro-7,10-dioxo-2-oxa-6,9-diaza-1,3(1,4)-dibenzenacyclododecaphane-11-yl)carbamate [ No CAS ]
  • 11
  • [ 208522-10-5 ]
  • tert-butyl ((8S,11S)-8-isopentyl-4,7,10-trioxo-2-oxa-6,9-diaza-1,3(1,4)-dibenzenacyclododecaphane-11-yl)carbamate [ No CAS ]
  • 12
  • [ 208522-10-5 ]
  • C29H42N4O5 [ No CAS ]
  • 13
  • [ 208522-10-5 ]
  • C15H22FN3O4 [ No CAS ]
  • 14
  • [ 208522-10-5 ]
  • C24H31N3O3 [ No CAS ]
  • 15
  • [ 208522-10-5 ]
  • N-((8S,11S)-8-isopentyl-4,7,10-trioxo-2-oxa-6,9-diaza-1,3(1,4)-dibenzenacyclododecaphane-11-yl)acetamide [ No CAS ]
  • 16
  • C9H12N2O3*ClH [ No CAS ]
  • [ 208522-10-5 ]
  • tert-butyl ((2S)-1-(((2RS)-(4-fluoro-3-nitrophenyl)-2-hydroxyethyl)amino)-5-methyl-1-oxohexan-2-yl)carbamate [ No CAS ]
  • 17
  • [ 2010-06-2 ]
  • [ 208522-10-5 ]
  • tert-butyl N-[(1S)-4-methyl-1-[(4-phenylthiazol-2-yl)carbamoyl]pentyl]carbamate [ No CAS ]
YieldReaction ConditionsOperation in experiment
With N-ethoxycarbonyl-2-ethoxy-1,2-dihydroquinoline; In dichloromethane; at 20℃; for 12h; To a solution of (2S)-2-(tert-butoxycarbonylamino)-5-methyl-hexanoic acid (153.1 1 mg, 624.15 pmol) and EEDQ (210.47 mg, 851 .12 pmol) in DCM (2.0 ml_) was added 4-phenylthiazol-2-amine (100.0 mg, 567.41 pmol), the mixture was stirred at 20 C for 12 hr. The reaction mixture was concentrated under reduced pressure to give a residue. The residue was purified by column chromatography (S1O2, Petroleum ether/Ethyl acetate=10:1 to 2:1 ) to give intermediate i-22a as a white solid. 1 H NMR (400MHz, DMSO-de) d = 12.33 (s, 1 H), 7.91 (d, J= 7.2 Hz, 2H), 7.63 (s, 1 H), 7.49-7.40 (m, 2H), 7.37-7.28 (m, 1 H), 7.20 (d, J= 7.6 Hz, 1 H), 4.31 -4.1 1 (m, 1 H), 2.50-2.06 (m, 5H), 1 .73-1 .56 (m, 2H), 1 .55- 1 .45 (m, 1 H), 1 .39 (s, 7H), 1 .27 (s, 2H), 0.86-0.84 (m, 6H) ppm. LCMS (ESI) m/z: [M+H]+=404.2.
  • 18
  • [ 208522-10-5 ]
  • (2S)-2-amino-5-methyl-N-(4-phenylthiazol-2-yl)hexanamide trifluoroacetate [ No CAS ]
  • 19
  • [ 208522-10-5 ]
  • N-[(1S)-4-methyl-1-[(4-phenylthiazol-2-yl)carbamoyl]pentyl]benzamide [ No CAS ]
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