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[ CAS No. 117833-18-8 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 117833-18-8
Chemical Structure| 117833-18-8
Structure of 117833-18-8 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 117833-18-8 ]

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Product Details of [ 117833-18-8 ]

CAS No. :117833-18-8 MDL No. :MFCD00236746
Formula : C10H17NO5 Boiling Point : -
Linear Structure Formula :- InChI Key :NKNPTCBHHPHSEA-ZETCQYMHSA-N
M.W : 231.25 Pubchem ID :7019596
Synonyms :
Chemical Name :(S)-2-Acetamido-4-(tert-butoxy)-4-oxobutanoic acid

Calculated chemistry of [ 117833-18-8 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 16
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.7
Num. rotatable bonds : 7
Num. H-bond acceptors : 5.0
Num. H-bond donors : 2.0
Molar Refractivity : 56.28
TPSA : 92.7 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -7.72 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.74
Log Po/w (XLOGP3) : -0.02
Log Po/w (WLOGP) : 0.31
Log Po/w (MLOGP) : 0.22
Log Po/w (SILICOS-IT) : 0.27
Consensus Log Po/w : 0.5

Druglikeness

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

Water Solubility

Log S (ESOL) : -0.8
Solubility : 36.7 mg/ml ; 0.159 mol/l
Class : Very soluble
Log S (Ali) : -1.48
Solubility : 7.71 mg/ml ; 0.0333 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.0
Solubility : 23.0 mg/ml ; 0.0995 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.65

Safety of [ 117833-18-8 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P305+P351+P338 UN#:
Hazard Statements:H302-H315-H319-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 117833-18-8 ]

* 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 [ 117833-18-8 ]

[ 117833-18-8 ] Synthesis Path-Downstream   1~12

  • 3
  • [ 117833-18-8 ]
  • C18H30N6O5S [ No CAS ]
  • C28H45N7O9S [ No CAS ]
  • 4
  • [ 117833-18-8 ]
  • C77H98Cl4N14O14S2 [ No CAS ]
  • C87H113Cl4N15O18S2 [ No CAS ]
  • 5
  • [ 117833-18-8 ]
  • (3S,6S)-[1,2]Oxazinane-3,6-dicarboxylic acid dibenzyl ester [ No CAS ]
  • 2-(2-acetylamino-3-<i>tert</i>-butoxycarbonyl-propionyl)-[1,2]oxazinane-3,6-dicarboxylic acid dibenzyl ester [ No CAS ]
  • 6
  • [ 117833-18-8 ]
  • [ 211689-26-8 ]
  • 3-acetylamino-<i>N</i>-[5,8-dibenzyl-2-(1<i>H</i>-indol-3-ylmethyl)-3,6,11,14-tetraoxo-1,4,7,10tetraaza-cyclotetradec-12-yl]-succinamic acid <i>tert</i>-butyl ester [ No CAS ]
  • 7
  • [ 108-24-7 ]
  • [ 3057-74-7 ]
  • [ 117833-18-8 ]
  • 8
  • Glu(O-tBu)-Val-Oallyl [ No CAS ]
  • [ 117833-18-8 ]
  • [ 863666-89-1 ]
  • 9
  • 4-amino-4-{1-[2-<i>tert</i>-butoxycarbonyl-1-(4-nitro-phenylcarbamoyl)-ethylcarbamoyl]-2-methyl-propylcarbamoyl}-butyric acid <i>tert</i>-butyl ester [ No CAS ]
  • [ 117833-18-8 ]
  • [ 863667-42-9 ]
  • 12
  • [ 117833-18-8 ]
  • (S)-2-Acetylamino-succinic acid 1-benzyl ester 4-(1-isobutoxy-vinyl) ester [ No CAS ]
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