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CAS 220497-90-5 FMOC-D-3-THIENYLALANINE molecular structure lightbox
CAS RN: 220497-90-5

FMOC-D-3-THIENYLALANINE

  • Product code: SSC-106077
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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 220497-90-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g >95% 0 Out of Stock Beijing Inquiry

220497-90-5 / (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-thiophen-3-ylpropanoic acid

Standard CAS: 220497-90-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
220497-90-5
Multi CAS
No
Molecular Formula
C22H19NO4S
Molecular Weight
393.500000
Exact Mass
393.103479
SMILES
C1=CC=C2C(=C1)C(C3=CC=CC=C32)COC(=O)N[C@H](CC4=CSC=C4)C(=O)O
InChI
InChI=1S/C22H19NO4S/c24-21(25)20(11-14-9-10-28-13-14)23-22(26)27-12-19-17-7-3-1-5-15(17)16-6-2-4-8-18(16)19/h1-10,13,19-20H,11-12H2,(H,23,26)(H,24,25)/t20-/m1/s1
InChIKey
LSBZJMRHROCYGY-HXUWFJFHSA-N

Computed Properties

Structural Parameters

Heavy atom count
28
Aromatic heavy atom count
17
Fraction Csp3
0.18
Rotatable bonds
6
H-bond acceptors
4
H-bond donors
2
Molar refractivity
107.65
TPSA
75.63

LogP / Solubility

WLOGP
4.28
MLOGP
3.79
XLogP3
4.3
Consensus LogP
4.12
Log S (ESOL)
-5.03
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.88
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.49
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)
-2.08

Drug-likeness / Medicinal Chemistry

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

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