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CAS 269398-78-9 (R)-3-((((9H-Fluoren-9-yl)methoxy)carbonyl)amino)-4-(4-nitrophenyl)butanoic acid molecular structure lightbox
CAS RN: 269398-78-9

(R)-3-((((9H-Fluoren-9-yl)methoxy)carbonyl)amino)-4-(4-nitrophenyl)butanoic acid

Product Availability

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250313 50mg / 100mg / 250mg / 1g / 5g Out of stock 15 business days Inquiry
  • Product code: SSC-125366
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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: 0.25g
  • Available purity: ＞97%
  • 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 269398-78-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g ＞97% 0 Out of Stock Hong Kong Inquiry

269398-78-9 / (3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-(4-nitrophenyl)butanoic acid

Standard CAS: 269398-78-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
269398-78-9
Multi CAS
No
Molecular Formula
C25H22N2O6
Molecular Weight
446.500000
Exact Mass
446.147786
SMILES
C1=CC=C2C(=C1)C(C3=CC=CC=C32)COC(=O)N[C@@H](CC4=CC=C(C=C4)[N+](=O)[O-])CC(=O)O
InChI
InChI=1S/C25H22N2O6/c28-24(29)14-17(13-16-9-11-18(12-10-16)27(31)32)26-25(30)33-15-23-21-7-3-1-5-19(21)20-6-2-4-8-22(20)23/h1-12,17,23H,13-15H2,(H,26,30)(H,28,29)/t17-/m0/s1
InChIKey
HBORLQMDGYDDBJ-KRWDZBQOSA-N

Computed Properties

Structural Parameters

Heavy atom count
33
Aromatic heavy atom count
18
Fraction Csp3
0.2
Rotatable bonds
8
H-bond acceptors
5
H-bond donors
2
Molar refractivity
121.05
TPSA
118.77

LogP / Solubility

WLOGP
4.52
MLOGP
4.01
XLogP3
4.4
Consensus LogP
4.31
Log S (ESOL)
-5.33
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.48
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.27
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.23

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3.5

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