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[ CAS No. 71989-33-8 ] {[proInfo.proName]}

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Chemical Structure| 71989-33-8
Chemical Structure| 71989-33-8
Structure of 71989-33-8 * Storage: {[proInfo.prStorage]}
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Quality Control of [ 71989-33-8 ]

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Product Details of [ 71989-33-8 ]

CAS No. :71989-33-8 MDL No. :MFCD00037127
Formula : C22H25NO5 Boiling Point : -
Linear Structure Formula :- InChI Key :REITVGIIZHFVGU-IBGZPJMESA-N
M.W :383.44 Pubchem ID :2724633
Synonyms :
Fmoc-Ser(tBu)-OH

Calculated chemistry of [ 71989-33-8 ]

Physicochemical Properties

Num. heavy atoms : 28
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.36
Num. rotatable bonds : 9
Num. H-bond acceptors : 5.0
Num. H-bond donors : 2.0
Molar Refractivity : 105.52
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 : No
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -6.14 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.45
Log Po/w (XLOGP3) : 3.52
Log Po/w (WLOGP) : 3.79
Log Po/w (MLOGP) : 2.41
Log Po/w (SILICOS-IT) : 3.35
Consensus Log Po/w : 3.11

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.16
Solubility : 0.0266 mg/ml ; 0.0000695 mol/l
Class : Moderately soluble
Log S (Ali) : -4.99
Solubility : 0.00396 mg/ml ; 0.0000103 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -5.82
Solubility : 0.000587 mg/ml ; 0.00000153 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 3.0
Synthetic accessibility : 4.25

Safety of [ 71989-33-8 ]

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 [ 71989-33-8 ]

* 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.

  • Upstream synthesis route of [ 71989-33-8 ]
  • Downstream synthetic route of [ 71989-33-8 ]

[ 71989-33-8 ] Synthesis Path-Upstream   1~11

  • 1
  • [ 146346-72-7 ]
  • [ 71989-33-8 ]
Reference: [1] Tetrahedron Letters, 1992, vol. 33, # 49, p. 7605 - 7608
[2] Organic Letters, 2005, vol. 7, # 9, p. 1723 - 1724
  • 2
  • [ 129460-16-8 ]
  • [ 71989-33-8 ]
  • [ 73724-45-5 ]
Reference: [1] Tetrahedron Letters, 2001, vol. 42, # 31, p. 5163 - 5165
  • 3
  • [ 18822-58-7 ]
  • [ 102774-86-7 ]
  • [ 71989-33-8 ]
Reference: [1] Liebigs Annalen der Chemie, 1988, p. 1095 - 1098
  • 4
  • [ 28920-43-6 ]
  • [ 247595-36-4 ]
  • [ 71989-33-8 ]
Reference: [1] Journal of Organic Chemistry, 2012, vol. 77, # 23, p. 10575 - 10582
  • 5
  • [ 129460-16-8 ]
  • [ 71989-33-8 ]
Reference: [1] Synthesis, 1996, # 12, p. 1433 - 1434
  • 6
  • [ 73724-45-5 ]
  • [ 71989-33-8 ]
Reference: [1] Tetrahedron Letters, 1992, vol. 33, # 49, p. 7605 - 7608
  • 7
  • [ 82911-69-1 ]
  • [ 132776-33-1 ]
  • [ 71989-33-8 ]
Reference: [1] Journal of Organic Chemistry, 1991, vol. 56, # 10, p. 3447 - 3449
  • 8
  • [ 125760-26-1 ]
  • [ 71989-33-8 ]
Reference: [1] Tetrahedron Letters, 1992, vol. 33, # 49, p. 7605 - 7608
  • 9
  • [ 18822-58-7 ]
  • [ 82911-69-1 ]
  • [ 71989-33-8 ]
Reference: [1] Journal of the Chemical Society - Perkin Transactions 1, 1997, # 5, p. 621 - 624
  • 10
  • [ 71989-33-8 ]
  • [ 146346-81-8 ]
Reference: [1] Journal of Natural Products, 2018, vol. 81, # 3, p. 534 - 542
  • 11
  • [ 71989-33-8 ]
  • [ 203854-51-7 ]
Reference: [1] Helvetica Chimica Acta, 1998, vol. 81, # 2, p. 187 - 206
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