CAS RN: 284493-55-6
3-(2-Bromo-phenyl)-3-tert-butoxycarboxycarbonylamino-propionic acid
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20251107 | 250mg / 1g / 5g | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS284493-55-6
- Purity/Analytical Methods: >99.0%
284493-55-6 / 3-(2-bromophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
Basic Information
CAS
284493-55-6
Multi CAS
No
Molecular Formula
C14H18BrNO4
Molecular Weight
344.200000
Exact Mass
343.041920
SMILES
CC(C)(C)OC(=O)NC(CC(=O)O)C1=CC=CC=C1Br
InChI
InChI=1S/C14H18BrNO4/c1-14(2,3)20-13(19)16-11(8-12(17)18)9-6-4-5-7-10(9)15/h4-7,11H,8H2,1-3H3,(H,16,19)(H,17,18)
InChIKey
JLEZYQLFLYPMMA-UHFFFAOYSA-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
78.51
TPSA
75.63
LogP / Solubility
WLOGP
3.49
MLOGP
3.09
XLogP3
2.6
Consensus LogP
3.06
Log S (ESOL)
-4.13
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.9
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.27
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)
-2.34
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 284493-57-8 3-[(TERT-BUTOXYCARBONYL)AMINO]-3-(3-METHYLPHENYL)PROPANOIC ACID molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/284493-57-8.png)
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