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CAS 131287-39-3 FMOC-ASN(AC3ACNH-BETA-GLC)-OH molecular structure lightbox
CAS RN: 131287-39-3

FMOC-ASN(AC3ACNH-BETA-GLC)-OH

  • Product code: SSC-038066
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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 131287-39-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g >95% 0 Out of Stock Shanghai Inquiry

131287-39-3 / (2S)-4-[[(2R,3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoic acid

Standard CAS: 131287-39-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
131287-39-3
Multi CAS
No
Molecular Formula
C33H37N3O13
Molecular Weight
683.700000
Exact Mass
683.232638
SMILES
CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1NC(=O)C[C@@H](C(=O)O)NC(=O)OCC2C3=CC=CC=C3C4=CC=CC=C24)COC(=O)C)OC(=O)C)OC(=O)C
InChI
InChI=1S/C33H37N3O13/c1-16(37)34-28-30(48-19(4)40)29(47-18(3)39)26(15-45-17(2)38)49-31(28)36-27(41)13-25(32(42)43)35-33(44)46-14-24-22-11-7-5-9-20(22)21-10-6-8-12-23(21)24/h5-12,24-26,28-31H,13-15H2,1-4H3,(H,34,37)(H,35,44)(H,36,41)(H,42,43)/t25-,26+,28+,29+,30+,31+/m0/s1
InChIKey
QOACISSHGAAMLK-MJCYOTSPSA-N

Computed Properties

Structural Parameters

Heavy atom count
49
Aromatic heavy atom count
12
Fraction Csp3
0.42
Rotatable bonds
12
H-bond acceptors
12
H-bond donors
4
Molar refractivity
166.39
TPSA
221.96

LogP / Solubility

WLOGP
1.14
MLOGP
1.06
XLogP3
1
Consensus LogP
1.07
Log S (ESOL)
-4.19
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.99
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.49
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-6.08

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
7.5

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