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CAS 1998613-43-6 (2S)-4-ethyl-2-({[(9H-fluoren-9-yl)methoxy]carbonyl}amino)hexanoic acid molecular structure lightbox
CAS RN: 1998613-43-6

(2S)-4-ethyl-2-({[(9H-fluoren-9-yl)methoxy]carbonyl}amino)hexanoic acid

  • Product code: SSC-094075
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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 1998613-43-6
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 Hong Kong Inquiry
1g >97% 0 Out of Stock Shanghai Inquiry
5g >97% 0 Out of Stock Shenzhen Inquiry

1998613-43-6 / (2S)-4-ethyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid

Standard CAS: 1998613-43-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1998613-43-6
Multi CAS
No
Molecular Formula
C23H27NO4
Molecular Weight
381.500000
Exact Mass
381.194008
SMILES
CCC(CC)C[C@@H](C(=O)O)NC(=O)OCC1C2=CC=CC=C2C3=CC=CC=C13
InChI
InChI=1S/C23H27NO4/c1-3-15(4-2)13-21(22(25)26)24-23(27)28-14-20-18-11-7-5-9-16(18)17-10-6-8-12-19(17)20/h5-12,15,20-21H,3-4,13-14H2,1-2H3,(H,24,27)(H,25,26)/t21-/m0/s1
InChIKey
XJEVIPVJYGAMKH-NRFANRHFSA-N

Computed Properties

Structural Parameters

Heavy atom count
28
Aromatic heavy atom count
12
Fraction Csp3
0.39
Rotatable bonds
8
H-bond acceptors
3
H-bond donors
2
Molar refractivity
108.32
TPSA
75.63

LogP / Solubility

WLOGP
4.8
MLOGP
4.25
XLogP3
5.5
Consensus LogP
4.85
Log S (ESOL)
-5.02
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.16
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.09
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)
-1.64

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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