CAS RN: 261380-20-5
Boc-4-Bromo-L-beta-phenylalanine
Product Availability
Choose a grade to view its available package options.
3 package records3 with current stock1 grade group
- Product code: SSC-123099
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: >98%
- Inventory rows with stock: 0
- Bulk packaging: confirmed by inquiry
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 1g | >98% | 0 Out of Stock | Shanghai | Inquiry |
261380-20-5 / (2S)-3-(4-bromophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
Basic Information
CAS
261380-20-5
Multi CAS
No
Molecular Formula
C14H18BrNO4
Molecular Weight
344.200000
Exact Mass
343.041920
SMILES
CC(C)(C)OC(=O)N[C@@H](CC1=CC=C(C=C1)Br)C(=O)O
InChI
InChI=1S/C14H18BrNO4/c1-14(2,3)20-13(19)16-11(8-12(17)18)9-4-6-10(15)7-5-9/h4-7,11H,8H2,1-3H3,(H,16,19)(H,17,18)/t11-/m1/s1
InChIKey
ZAMLGGRVTAXBHI-LLVKDONJSA-N
Computed Properties
Structural Parameters
Heavy atom count
20
Aromatic heavy atom count
6
Fraction Csp3
0.43
Rotatable bonds
4
H-bond acceptors
3
H-bond donors
2
Molar refractivity
78.64
TPSA
75.63
LogP / Solubility
WLOGP
2.97
MLOGP
2.63
XLogP3
2.5
Consensus LogP
2.7
Log S (ESOL)
-3.8
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.53
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.84
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)
-2.71
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2
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![CAS 261380-31-8 (2R)-2-[(TERT-BUTOXYCARBONYL)AMINO]-3-(2,5-DIFLUOROPHENYL)PROPANOIC ACID molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/261380-31-8.gif)
