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CAS 1217669-02-7 FMoc-(S)-3-AMino-5-hexynoic acid molecular structure lightbox
CAS RN: 1217669-02-7

FMoc-(S)-3-AMino-5-hexynoic acid

  • Product code: SSC-024472
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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 1217669-02-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g >95% 0 Out of Stock Shenzhen Inquiry

1217669-02-7 / (3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)hex-5-ynoic acid

Standard CAS: 1217669-02-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1217669-02-7
Multi CAS
No
Molecular Formula
C21H19NO4
Molecular Weight
349.400000
Exact Mass
349.131408
SMILES
C#CC[C@@H](CC(=O)O)NC(=O)OCC1C2=CC=CC=C2C3=CC=CC=C13
InChI
InChI=1S/C21H19NO4/c1-2-7-14(12-20(23)24)22-21(25)26-13-19-17-10-5-3-8-15(17)16-9-4-6-11-18(16)19/h1,3-6,8-11,14,19H,7,12-13H2,(H,22,25)(H,23,24)/t14-/m0/s1
InChIKey
ALHPEVGGGAQSCG-AWEZNQCLSA-N

Computed Properties

Structural Parameters

Heavy atom count
26
Aromatic heavy atom count
12
Fraction Csp3
0.24
Rotatable bonds
6
H-bond acceptors
3
H-bond donors
2
Molar refractivity
97.7
TPSA
75.63

LogP / Solubility

WLOGP
3.39
MLOGP
3
XLogP3
3.2
Consensus LogP
3.2
Log S (ESOL)
-4.09
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.87
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.47
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.44

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
3

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