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[ CAS No. 35761-26-3 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 35761-26-3
Chemical Structure| 35761-26-3
Structure of 35761-26-3 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 35761-26-3 ]

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Product Details of [ 35761-26-3 ]

CAS No. :35761-26-3 MDL No. :MFCD00237345
Formula : C11H14N2O4 Boiling Point : -
Linear Structure Formula :- InChI Key :FOXRXVSTFGNURG-VIFPVBQESA-N
M.W : 238.24 Pubchem ID :2756313
Synonyms :
N-Carbobenzyloxy--amino-L-alanine
Chemical Name :Z-Dap-OH

Calculated chemistry of [ 35761-26-3 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 17
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.27
Num. rotatable bonds : 7
Num. H-bond acceptors : 5.0
Num. H-bond donors : 3.0
Molar Refractivity : 59.59
TPSA : 101.65 ?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) : -9.28 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.43
Log Po/w (XLOGP3) : -2.15
Log Po/w (WLOGP) : 0.17
Log Po/w (MLOGP) : 0.34
Log Po/w (SILICOS-IT) : -0.04
Consensus Log Po/w : -0.05

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : 0.24
Solubility : 412.0 mg/ml ; 1.73 mol/l
Class : Highly soluble
Log S (Ali) : 0.55
Solubility : 836.0 mg/ml ; 3.51 mol/l
Class : Highly soluble
Log S (SILICOS-IT) : -2.02
Solubility : 2.29 mg/ml ; 0.00959 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.64

Safety of [ 35761-26-3 ]

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

Application In Synthesis of [ 35761-26-3 ]

* 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 [ 35761-26-3 ]

[ 35761-26-3 ] Synthesis Path-Downstream   1~3

  • 1
  • [ 24424-99-5 ]
  • [ 35761-26-3 ]
  • [ 16947-84-5 ]
  • 2
  • [ 73371-96-7 ]
  • [ 35761-26-3 ]
  • [ 16947-84-5 ]
  • 3
  • [ 16947-84-5 ]
  • [ 35761-26-3 ]
YieldReaction ConditionsOperation in experiment
21 g With trifluoroacetic acid; In dichloromethane; at 20℃; 50 g of the compound <strong>[16947-84-5](S)-N-benzyloxycarbonyl-N'-tert-butoxycarbonyl-2,3-diaminopropionic acid</strong> was dissolved in 500 mL of dichloromethane, and 50 mL of trifluoroacetic acid was added thereto, and the mixture was stirred at room temperature overnight. After completion of the reaction, the mixture was concentrated to dryness, evaporated, evaporated, evaporated.
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