CAS RN: 159453-24-4
N-Carbobenzoxy-S-phenyl-L-cysteine
Product Availability
Choose a grade to view its available package options.
1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20250425 | 5g | In stock | Shanghai, Shandong | Inquiry |
- Product code: ICTC2180
- Purity/Analytical Methods: >98.0%(HPLC)(N)
159453-24-4 / (2R)-2-(phenylmethoxycarbonylamino)-3-phenylsulfanylpropanoic acid
Basic Information
CAS
159453-24-4
Multi CAS
No
Molecular Formula
C17H17NO4S
Molecular Weight
331.400000
Exact Mass
331.087829
SMILES
C1=CC=C(C=C1)COC(=O)N[C@@H](CSC2=CC=CC=C2)C(=O)O
InChI
InChI=1S/C17H17NO4S/c19-16(20)15(12-23-14-9-5-2-6-10-14)18-17(21)22-11-13-7-3-1-4-8-13/h1-10,15H,11-12H2,(H,18,21)(H,19,20)/t15-/m0/s1
InChIKey
ISBOGFMUFMJWEP-HNNXBMFYSA-N
Computed Properties
Structural Parameters
Heavy atom count
23
Aromatic heavy atom count
12
Fraction Csp3
0.18
Rotatable bonds
7
H-bond acceptors
4
H-bond donors
2
Molar refractivity
88.35
TPSA
75.63
LogP / Solubility
WLOGP
3.16
MLOGP
2.8
XLogP3
3.3
Consensus LogP
3.09
Log S (ESOL)
-3.81
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.56
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.28
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.5
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
3
