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CAS 161529-22-2 Benzyl (S)-3-(Boc-amino)-4-iodobutanoate molecular structure lightbox
CAS RN: 161529-22-2

Benzyl (S)-3-(Boc-amino)-4-iodobutanoate

  • Product code: SSC-069163
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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 161529-22-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

161529-22-2 / benzyl (3S)-4-iodo-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate

Standard CAS: 161529-22-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
161529-22-2
Multi CAS
No
Molecular Formula
C16H22INO4
Molecular Weight
419.250000
Exact Mass
419.059360
SMILES
CC(C)(C)OC(=O)N[C@@H](CC(=O)OCC1=CC=CC=C1)CI
InChI
InChI=1S/C16H22INO4/c1-16(2,3)22-15(20)18-13(10-17)9-14(19)21-11-12-7-5-4-6-8-12/h4-8,13H,9-11H2,1-3H3,(H,18,20)/t13-/m0/s1
InChIKey
AZOOJSICMDXGFD-ZDUSSCGKSA-N

Computed Properties

Structural Parameters

Heavy atom count
22
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
6
H-bond acceptors
4
H-bond donors
1
Molar refractivity
92.9
TPSA
64.63

LogP / Solubility

WLOGP
3.45
MLOGP
3.06
XLogP3
3.4
Consensus LogP
3.3
Log S (ESOL)
-4.42
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.49
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.97
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.83

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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