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CAS 198546-38-2 FMOC-2,3-DEHYDRO-VAL-OH molecular structure lightbox
CAS RN: 198546-38-2

FMOC-2,3-DEHYDRO-VAL-OH

  • Product code: SSC-093556
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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 198546-38-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g >95% 0 Out of Stock Shenzhen Inquiry

198546-38-2 / 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbut-2-enoic acid

Standard CAS: 198546-38-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
198546-38-2
Multi CAS
No
Molecular Formula
C20H19NO4
Molecular Weight
337.400000
Exact Mass
337.131408
SMILES
CC(=C(C(=O)O)NC(=O)OCC1C2=CC=CC=C2C3=CC=CC=C13)C
InChI
InChI=1S/C20H19NO4/c1-12(2)18(19(22)23)21-20(24)25-11-17-15-9-5-3-7-13(15)14-8-4-6-10-16(14)17/h3-10,17H,11H2,1-2H3,(H,21,24)(H,22,23)
InChIKey
IYVIIHAWJFLOAR-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
25
Aromatic heavy atom count
12
Fraction Csp3
0.2
Rotatable bonds
4
H-bond acceptors
3
H-bond donors
2
Molar refractivity
94.21
TPSA
75.63

LogP / Solubility

WLOGP
3.9
MLOGP
3.45
XLogP3
4.1
Consensus LogP
3.82
Log S (ESOL)
-4.48
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.14
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.57
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
No
Log Kp (skin permeation)
-2.01

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
2.5

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