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CAS 1350450-51-9 Heptanedioic acid, 2-[[(9H-fluoren-9-ylmethoxy)carbonyl]amino]-, (2S)- molecular structure lightbox
CAS RN: 1350450-51-9

Heptanedioic acid, 2-[[(9H-fluoren-9-ylmethoxy)carbonyl]amino]-, (2S)-

  • Product code: SSC-042903
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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 1350450-51-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g >95% 0 Out of Stock Hong Kong Inquiry

1350450-51-9 / (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)heptanedioic acid

Standard CAS: 1350450-51-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1350450-51-9
Multi CAS
No
Molecular Formula
C22H23NO6
Molecular Weight
397.400000
Exact Mass
397.152537
SMILES
C1=CC=C2C(=C1)C(C3=CC=CC=C32)COC(=O)N[C@@H](CCCCC(=O)O)C(=O)O
InChI
InChI=1S/C22H23NO6/c24-20(25)12-6-5-11-19(21(26)27)23-22(28)29-13-18-16-9-3-1-7-14(16)15-8-2-4-10-17(15)18/h1-4,7-10,18-19H,5-6,11-13H2,(H,23,28)(H,24,25)(H,26,27)
InChIKey
WNGQUSSMDLUWLH-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
29
Aromatic heavy atom count
12
Fraction Csp3
0.32
Rotatable bonds
9
H-bond acceptors
4
H-bond donors
3
Molar refractivity
105.73
TPSA
112.93

LogP / Solubility

WLOGP
3.62
MLOGP
3.21
XLogP3
3.3
Consensus LogP
3.38
Log S (ESOL)
-4.3
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.43
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.33
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)
-2.57

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
3

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