CAS RN: 1255099-58-1
3-(Boc-amino)-2-(4-fluorobenzyl)propanoic acid
- Product code: SSC-030252
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
- Available purity: >97%
- Inventory rows with stock: 3
- Bulk packaging: confirmed by inquiry
Available Pack Sizes & Stock
Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.
1255099-58-1 / 2-[(4-fluorophenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
Basic Information
CAS
1255099-58-1
Multi CAS
No
Molecular Formula
C15H20FNO4
Molecular Weight
297.320000
Exact Mass
297.137636
SMILES
CC(C)(C)OC(=O)NCC(CC1=CC=C(C=C1)F)C(=O)O
InChI
InChI=1S/C15H20FNO4/c1-15(2,3)21-14(20)17-9-11(13(18)19)8-10-4-6-12(16)7-5-10/h4-7,11H,8-9H2,1-3H3,(H,17,20)(H,18,19)
InChIKey
CVADAENURLNNQZ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
21
Aromatic heavy atom count
6
Fraction Csp3
0.47
Rotatable bonds
5
H-bond acceptors
3
H-bond donors
2
Molar refractivity
75.47
TPSA
75.63
LogP / Solubility
WLOGP
2.59
MLOGP
2.29
XLogP3
2.5
Consensus LogP
2.46
Log S (ESOL)
-3.2
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.87
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.35
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.69
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
3
Customers Also Viewed
-
2-BROMO-4-CHLORO-N-METHOXY-N-METHYLBENZAMIDE
- CAS RN: 1255099-63-8
- Product Code: SSC-030253
-
3-(N-tert-butoxycarbonyl)amino-4-hydroxymethyl-N-benzyloxycarbonylpyrrolidine
- CAS RN: 1255099-67-2
- Product Code: SSC-030255
-
7-Acetyl-3,4-dihydroquinoxalin-2(1H)-one
- CAS RN: 1255147-27-3
- Product Code: starshine_CAS1255147-27-3
- Purity/Analytical method: >99.0%
-
5-Chloro-2-[(2-methylpyridin-3-yl)oxy]-nicotinic acid
- CAS RN: 1255147-31-9
- Product Code: SSC-030257
-
2-[4-(Aminocarbonyl)phenoxy]quinoline-4-carboxylic acid
- CAS RN: 1255147-41-1
- Product Code: SSC-030258
-
6-(Chloromethyl)-N,1-dimethyl-1H-pyrazolo[3,4-d]-pyrimidin-4-amine
- CAS RN: 1255147-44-4
- Product Code: starshine_CAS1255147-44-4
- Purity/Analytical method: >99.0%
![CAS 1255147-31-9 5-Chloro-2-[(2-methylpyridin-3-yl)oxy]-nicotinic acid molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/CB22555832.gif)
![CAS 1255147-41-1 2-[4-(Aminocarbonyl)phenoxy]quinoline-4-carboxylic acid molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/CB62557733.gif)
![CAS 1255147-44-4 6-(Chloromethyl)-N,1-dimethyl-1H-pyrazolo[3,4-d]-pyrimidin-4-amine molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/CB22556495.gif)