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CAS 2244532-65-6 (2S)-2-({[(9H-fluoren-9-yl)methoxy]carbonyl}amino)-3-(4-fluoro-1H-indol-3-yl)propanoic acid molecular structure lightbox
CAS RN: 2244532-65-6

(2S)-2-({[(9H-fluoren-9-yl)methoxy]carbonyl}amino)-3-(4-fluoro-1H-indol-3-yl)propanoic acid

  • Product code: SSC-109597
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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 2244532-65-6
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 Shenzhen Inquiry
1g ＞97% 0 Out of Stock Hong Kong Inquiry
5g ＞97% 0 Out of Stock Shenzhen Inquiry

2244532-65-6 / 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-fluoro-1H-indol-3-yl)propanoic acid

Standard CAS: 2244532-65-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2244532-65-6
Multi CAS
No
Molecular Formula
C26H21FN2O4
Molecular Weight
444.500000
Exact Mass
444.148535
SMILES
C1=CC=C2C(=C1)C(C3=CC=CC=C32)COC(=O)NC(CC4=CNC5=C4C(=CC=C5)F)C(=O)O
InChI
InChI=1S/C26H21FN2O4/c27-21-10-5-11-22-24(21)15(13-28-22)12-23(25(30)31)29-26(32)33-14-20-18-8-3-1-6-16(18)17-7-2-4-9-19(17)20/h1-11,13,20,23,28H,12,14H2,(H,29,32)(H,30,31)/t23-/m0/s1
InChIKey
GIPFRXZWFYXWKG-QHCPKHFHSA-N

Computed Properties

Structural Parameters

Heavy atom count
33
Aromatic heavy atom count
21
Fraction Csp3
0.15
Rotatable bonds
6
H-bond acceptors
3
H-bond donors
3
Molar refractivity
121.59
TPSA
91.42

LogP / Solubility

WLOGP
4.84
MLOGP
4.29
XLogP3
4.9
Consensus LogP
4.68
Log S (ESOL)
-5.72
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.7
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.29
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)
-1.99

Drug-likeness / Medicinal Chemistry

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

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