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CAS 2044711-52-4 (R)-2-((((9H-fluoren-9-yl)methoxy)carbonyl)amino)-4,4,4-trifluorobutanoic acid molecular structure lightbox
CAS RN: 2044711-52-4

(R)-2-((((9H-fluoren-9-yl)methoxy)carbonyl)amino)-4,4,4-trifluorobutanoic acid

  • Product code: SSC-096275
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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
  • 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 2044711-52-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g >97% 0 Out of Stock Hong Kong Inquiry
0.25g >97% 0 Out of Stock Beijing Inquiry
1g >97% 0 Out of Stock Shenzhen Inquiry

2044711-52-4 / (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4,4,4-trifluorobutanoic acid

Standard CAS: 2044711-52-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2044711-52-4
Multi CAS
No
Molecular Formula
C19H16F3NO4
Molecular Weight
379.300000
Exact Mass
379.103142
SMILES
C1=CC=C2C(=C1)C(C3=CC=CC=C32)COC(=O)N[C@H](CC(F)(F)F)C(=O)O
InChI
InChI=1S/C19H16F3NO4/c20-19(21,22)9-16(17(24)25)23-18(26)27-10-15-13-7-3-1-5-11(13)12-6-2-4-8-14(12)15/h1-8,15-16H,9-10H2,(H,23,26)(H,24,25)/t16-/m1/s1
InChIKey
CHNDOSLXDQUFJI-MRXNPFEDSA-N

Computed Properties

Structural Parameters

Heavy atom count
27
Aromatic heavy atom count
12
Fraction Csp3
0.26
Rotatable bonds
5
H-bond acceptors
3
H-bond donors
2
Molar refractivity
90.3
TPSA
75.63

LogP / Solubility

WLOGP
3.93
MLOGP
3.48
XLogP3
4.2
Consensus LogP
3.87
Log S (ESOL)
-4.67
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.51
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.99
Class (SILICOS-IT)
Slightly soluble

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)
-2.24

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3

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