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[ CAS No. 4144-02-9 ] {[proInfo.proName]}

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Chemical Structure| 4144-02-9
Chemical Structure| 4144-02-9
Structure of 4144-02-9 * Storage: {[proInfo.prStorage]}

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Product Details of [ 4144-02-9 ]

CAS No. :4144-02-9 MDL No. :MFCD00037767
Formula : C5H11NO3 Boiling Point : -
Linear Structure Formula :- InChI Key :FYCWLJLGIAUCCL-DMTCNVIQSA-N
M.W : 133.15 Pubchem ID :2724875
Synonyms :
Chemical Name :(2S,3R)-2-Amino-3-methoxybutanoic acid

Calculated chemistry of [ 4144-02-9 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.8
Num. rotatable bonds : 3
Num. H-bond acceptors : 4.0
Num. H-bond donors : 2.0
Molar Refractivity : 31.71
TPSA : 72.55 ?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) : -9.3 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.13
Log Po/w (XLOGP3) : -3.08
Log Po/w (WLOGP) : -0.57
Log Po/w (MLOGP) : -3.05
Log Po/w (SILICOS-IT) : -0.88
Consensus Log Po/w : -1.29

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : 1.47
Solubility : 3960.0 mg/ml ; 29.7 mol/l
Class : Highly soluble
Log S (Ali) : 2.12
Solubility : 17600.0 mg/ml ; 132.0 mol/l
Class : Highly soluble
Log S (SILICOS-IT) : 0.53
Solubility : 448.0 mg/ml ; 3.37 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.09

Safety of [ 4144-02-9 ]

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 [ 4144-02-9 ]

* 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.

  • Upstream synthesis route of [ 4144-02-9 ]
  • Downstream synthetic route of [ 4144-02-9 ]

[ 4144-02-9 ] Synthesis Path-Upstream   1~5

  • 1
  • [ 4144-14-3 ]
  • [ 4144-02-9 ]
Reference： [1] Bioorganic and Medicinal Chemistry Letters, 2005, vol. 15, # 5, p. 1447 - 1449
  • 2
  • [ 70561-63-6 ]
  • [ 4144-02-9 ]
Reference： [1] Bioorganic and Medicinal Chemistry Letters, 2005, vol. 15, # 5, p. 1447 - 1449
  • 3
  • [ 44975-87-3 ]
  • [ 4144-02-9 ]
Reference： [1] Journal of Biological Chemistry, 1937, vol. 119, p. 104,105[2] Org.Synth.Coll.Vol., 1955, vol. III, p. 813
  • 4
  • [ 2076-53-1 ]
  • [ 4144-02-9 ]
Reference： [1] Journal of Biological Chemistry, 1937, vol. 119, p. 104,105[2] Org.Synth.Coll.Vol., 1955, vol. III, p. 813
  • 5
  • [ 6622-23-7 ]
  • [ 4144-02-9 ]
Reference： [1] Journal of Biological Chemistry, 1937, vol. 119, p. 104,105[2] Org.Synth.Coll.Vol., 1955, vol. III, p. 813
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