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CAS 177966-61-9 (R)-2-((((9H-Fluoren-9-yl)methoxy)carbonyl)amino)-3-(benzo[b]thiophen-3-yl)propanoic acid molecular structure lightbox
CAS RN: 177966-61-9

(R)-2-((((9H-Fluoren-9-yl)methoxy)carbonyl)amino)-3-(benzo[b]thiophen-3-yl)propanoic acid

  • Product code: SSC-077851
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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: 0.1g, 0.25g, 1g, 5g
  • 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 177966-61-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g >97% 0 Out of Stock Shanghai Inquiry
0.25g >97% 0 Out of Stock Beijing Inquiry
1g >97% 0 Out of Stock Shenzhen Inquiry
5g >97% 0 Out of Stock Shanghai Inquiry

177966-61-9 / (2R)-3-(1-benzothiophen-3-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid

Standard CAS: 177966-61-9 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
177966-61-9
Multi CAS
No
Molecular Formula
C26H21NO4S
Molecular Weight
443.500000
Exact Mass
443.119129
SMILES
C1=CC=C2C(=C1)C(C3=CC=CC=C32)COC(=O)N[C@H](CC4=CSC5=CC=CC=C54)C(=O)O
InChI
InChI=1S/C26H21NO4S/c28-25(29)23(13-16-15-32-24-12-6-5-7-17(16)24)27-26(30)31-14-22-20-10-3-1-8-18(20)19-9-2-4-11-21(19)22/h1-12,15,22-23H,13-14H2,(H,27,30)(H,28,29)/t23-/m1/s1
InChIKey
BQIZNDWONIMCGM-HSZRJFAPSA-N

Computed Properties

Structural Parameters

Heavy atom count
32
Aromatic heavy atom count
21
Fraction Csp3
0.15
Rotatable bonds
6
H-bond acceptors
4
H-bond donors
2
Molar refractivity
125.16
TPSA
75.63

LogP / Solubility

WLOGP
5.44
MLOGP
4.81
XLogP3
5.7
Consensus LogP
5.32
Log S (ESOL)
-6.1
Class (ESOL)
Insoluble
Log S (Ali)
-7.12
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.77
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
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)
-1.57

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
4

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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