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CAS 2006286-94-6 tert-Butyl (S)-3-(Boc-amino)-4-bromobutanoate molecular structure lightbox
CAS RN: 2006286-94-6

tert-Butyl (S)-3-(Boc-amino)-4-bromobutanoate

  • Product code: SSC-094593
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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 2006286-94-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

2006286-94-6 / tert-butyl (3S)-4-bromo-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate

Standard CAS: 2006286-94-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2006286-94-6
Multi CAS
No
Molecular Formula
C13H24BrNO4
Molecular Weight
338.240000
Exact Mass
337.088870
SMILES
CC(C)(C)OC(=O)C[C@@H](CBr)NC(=O)OC(C)(C)C
InChI
InChI=1S/C13H24BrNO4/c1-12(2,3)18-10(16)7-9(8-14)15-11(17)19-13(4,5)6/h9H,7-8H2,1-6H3,(H,15,17)/t9-/m0/s1
InChIKey
YVZBCOHGRDGBDM-VIFPVBQESA-N

Computed Properties

Structural Parameters

Heavy atom count
19
Fraction Csp3
0.85
Rotatable bonds
4
H-bond acceptors
4
H-bond donors
1
Molar refractivity
77.41
TPSA
64.63

LogP / Solubility

WLOGP
3.01
MLOGP
2.66
XLogP3
2.6
Consensus LogP
2.76
Log S (ESOL)
-3.57
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.5
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.83
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
No
Log Kp (skin permeation)
-2.65

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2

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