CAS RN: 13505-32-3
N-(p-Toluenesulfonyl)-L-phenylalanine
Product Availability
Choose a grade to view its available package options.
3 package records3 with current stock1 grade group
- Product code: SSC-042920
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: 100g
- Available purity: ≥95%
- 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 |
|---|---|---|---|---|
| 100g | ≥95% | 0 Out of Stock | Beijing | Inquiry |
13505-32-3 / (2S)-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoic acid
Basic Information
CAS
13505-32-3
Multi CAS
No
Molecular Formula
C16H17NO4S
Molecular Weight
319.400000
Exact Mass
319.087829
SMILES
CC1=CC=C(C=C1)S(=O)(=O)N[C@@H](CC2=CC=CC=C2)C(=O)O
InChI
InChI=1S/C16H17NO4S/c1-12-7-9-14(10-8-12)22(20,21)17-15(16(18)19)11-13-5-3-2-4-6-13/h2-10,15,17H,11H2,1H3,(H,18,19)/t15-/m0/s1
InChIKey
CGRCVIZBNRUWLY-HNNXBMFYSA-N
Computed Properties
Structural Parameters
Heavy atom count
22
Aromatic heavy atom count
12
Fraction Csp3
0.19
Rotatable bonds
6
H-bond acceptors
3
H-bond donors
2
Molar refractivity
83.07
TPSA
83.47
LogP / Solubility
WLOGP
1.97
MLOGP
1.75
XLogP3
2.8
Consensus LogP
2.17
Log S (ESOL)
-3.07
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.6
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.09
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.27
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
3
Safety & Transport
Pictogram(s)
Acute Toxic
Signal
Danger
GHS Hazard Statements
H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral]
Precautionary Statement Codes
P264, P270, P301+P316, P321, P330, P405, and P501
