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CAS 187324-66-9 (1R,2S)-2-[N-Benzyl-N-(mesitylenesulfonyl)amino]-1-phenylpropyl Propionate [Reagent for anti-selective asymmetric aldol reaction] molecular structure lightbox
CAS RN: 187324-66-9

(1R,2S)-2-[N-Benzyl-N-(mesitylenesulfonyl)amino]-1-phenylpropyl Propionate [Reagent for anti-selective asymmetric aldol reaction]

  • Product code: SSC-087075
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 1g
  • Available purity: ＞95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 187324-66-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞95% 0 Out of Stock Shenzhen Inquiry

187324-66-9 / [(1R,2S)-2-[benzyl-(2,4,6-trimethylphenyl)sulfonylamino]-1-phenylpropyl] propanoate

Standard CAS: 187324-66-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
187324-66-9
Multi CAS
No
Molecular Formula
C28H33NO4S
Molecular Weight
479.600000
Exact Mass
479.213030
SMILES
CCC(=O)O[C@H](C1=CC=CC=C1)[C@H](C)N(CC2=CC=CC=C2)S(=O)(=O)C3=C(C=C(C=C3C)C)C
InChI
InChI=1S/C28H33NO4S/c1-6-26(30)33-27(25-15-11-8-12-16-25)23(5)29(19-24-13-9-7-10-14-24)34(31,32)28-21(3)17-20(2)18-22(28)4/h7-18,23,27H,6,19H2,1-5H3/t23-,27-/m0/s1
InChIKey
WNCDSLPLRUHTTL-HOFKKMOUSA-N

Computed Properties

Structural Parameters

Heavy atom count
34
Aromatic heavy atom count
18
Fraction Csp3
0.32
Rotatable bonds
9
H-bond acceptors
4
Molar refractivity
134.85
TPSA
63.68

LogP / Solubility

WLOGP
5.89
MLOGP
5.21
XLogP3
6
Consensus LogP
5.7
Log S (ESOL)
-6.32
Class (ESOL)
Insoluble
Log S (Ali)
-7.74
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.74
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.47

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3.5

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