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CAS 840525-40-8 Benzyl (S)-3-(Boc-aMino)-4-broMobutanoate molecular structure lightbox
CAS RN: 840525-40-8

Benzyl (S)-3-(Boc-aMino)-4-broMobutanoate

  • Product code: SSC-191670
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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: >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 840525-40-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g >95% 0 Out of Stock Shanghai Inquiry
0.25g >95% 0 Out of Stock Shenzhen Inquiry
1g >95% 0 Out of Stock Shenzhen Inquiry
5g >95% 0 Out of Stock Shanghai Inquiry

840525-40-8 / benzyl (3S)-4-bromo-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate

Standard CAS: 840525-40-8 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
840525-40-8
Multi CAS
Yes
Molecular Formula
BC16H22O4Rn
Molecular Weight
372.250000
Exact Mass
371.073220
InChI
InChI=1S/C16H22BrNO4/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
CZVVYFFXZJUYBF-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
87.81
TPSA
64.63

LogP / Solubility

WLOGP
3.41
MLOGP
3.02
XLogP3
3.1
Consensus LogP
3.18
Log S (ESOL)
-4.1
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.07
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.63
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)
-2.57

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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