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CAS 1446478-15-4 (S)-2-(Fmoc-amino)-3-(2-trityl-2H-tetrazol-5-yl)propanoic acid molecular structure lightbox
CAS RN: 1446478-15-4

(S)-2-(Fmoc-amino)-3-(2-trityl-2H-tetrazol-5-yl)propanoic acid

  • Product code: SSC-055894
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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 1446478-15-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

1446478-15-4 / (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2-trityltetrazol-5-yl)propanoic acid

Standard CAS: 1446478-15-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1446478-15-4
Multi CAS
No
Molecular Formula
C38H31N5O4
Molecular Weight
621.700000
Exact Mass
621.237604
SMILES
C1=CC=C(C=C1)C(C2=CC=CC=C2)(C3=CC=CC=C3)N4N=C(N=N4)C[C@@H](C(=O)O)NC(=O)OCC5C6=CC=CC=C6C7=CC=CC=C57
InChI
InChI=1S/C38H31N5O4/c44-36(45)34(39-37(46)47-25-33-31-22-12-10-20-29(31)30-21-11-13-23-32(30)33)24-35-40-42-43(41-35)38(26-14-4-1-5-15-26,27-16-6-2-7-17-27)28-18-8-3-9-19-28/h1-23,33-34H,24-25H2,(H,39,46)(H,44,45)/t34-/m0/s1
InChIKey
XUCHMEWCGJMNQC-UMSFTDKQSA-N

Computed Properties

Structural Parameters

Heavy atom count
47
Aromatic heavy atom count
35
Fraction Csp3
0.13
Rotatable bonds
10
H-bond acceptors
7
H-bond donors
2
Molar refractivity
175.76
TPSA
119.23

LogP / Solubility

WLOGP
6.05
MLOGP
5.37
XLogP3
7.7
Consensus LogP
6.37
Log S (ESOL)
-7.4
Class (ESOL)
Insoluble
Log S (Ali)
-9.02
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.92
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.22

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
6.5

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