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CAS 67308-26-3 2-[(tert-butoxycarbonyl)amino]-3-(5-bromo-1H-indol-3-yl)propanoic acid molecular structure lightbox
CAS RN: 67308-26-3

2-[(tert-butoxycarbonyl)amino]-3-(5-bromo-1H-indol-3-yl)propanoic acid

  • Product code: SSC-177019
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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: 0.25g
  • Available purity: >97%
  • 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 67308-26-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g >97% 0 Out of Stock Beijing Inquiry

67308-26-3 / 3-(5-bromo-1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

Standard CAS: 67308-26-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
67308-26-3
Multi CAS
No
Molecular Formula
BC16H19O4Rn2
Molecular Weight
383.240000
Exact Mass
382.052820
InChI
InChI=1S/C16H19BrN2O4/c1-16(2,3)23-15(22)19-13(14(20)21)6-9-8-18-12-5-4-10(17)7-11(9)12/h4-5,7-8,13,18H,6H2,1-3H3,(H,19,22)(H,20,21)
InChIKey
DYUYEAWOUQONRU-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
23
Aromatic heavy atom count
9
Fraction Csp3
0.38
Rotatable bonds
4
H-bond acceptors
3
H-bond donors
3
Molar refractivity
90.5
TPSA
91.42

LogP / Solubility

WLOGP
3.45
MLOGP
3.06
XLogP3
2.7
Consensus LogP
3.07
Log S (ESOL)
-4.42
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.19
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.5
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.61

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3

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