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CAS 117833-60-0 a-Bromo-N-Boc-Gly-OtBu molecular structure lightbox
CAS RN: 117833-60-0

a-Bromo-N-Boc-Gly-OtBu

  • Product code: SSC-017659
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Verified Factory Data

Supply Overview & Packaging Options

Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.

  • Pack sizes on record: 0.1g, 0.25g, 1g, 5g
  • Available purity: >95%
  • Inventory rows with stock: 4
  • Bulk packaging: confirmed by inquiry
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Available Pack Sizes & Stock

Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 117833-60-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g >95% 2 In Stock Shanghai Inquiry
0.25g >95% 2 In Stock Beijing Inquiry
1g >95% 2 In Stock Shanghai Inquiry
5g >95% 2 In Stock Shenzhen Inquiry

117833-60-0 / tert-butyl 2-bromo-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate

Alfa-Bromo-N-Boc-Gly-OtBu | DTXSID80454441 | RefChem:318035

Standard CAS: 117833-60-0 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
117833-60-0
Multi CAS
Yes
Molecular Formula
C11H20BrNO4
Molecular Weight
310.180000
Exact Mass
309.057570
SMILES
CC(C)(C)OC(=O)C(NC(=O)OC(C)(C)C)Br
InChI
InChI=1S/C11H20BrNO4/c1-10(2,3)16-8(14)7(12)13-9(15)17-11(4,5)6/h7H,1-6H3,(H,13,15)
InChIKey
RBGAAZPKHKBDGM-UHFFFAOYSA-N
Synonyms
Alfa-Bromo-N-Boc-Gly-OtBu DTXSID80454441 RefChem:318035 DTXCID70405260 tert-Butyl 2-bromo-2-((tert-butoxycarbonyl)amino)acetate

Computed Properties

Structural Parameters

Heavy atom count
17
Fraction Csp3
0.82
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
1
Molar refractivity
67.93
TPSA
64.63

LogP / Solubility

WLOGP
2.57
MLOGP
2.28
XLogP3
2.7
Consensus LogP
2.52
Log S (ESOL)
-3.25
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.96
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.05
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)
-2.78

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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