CAS RN: 2049127-88-8
(R)-Benzyl 2-amino-3-(3-(methylsulfonyl)phenyl)propanoate hydrochloride
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.20250724 | 100mg / 250mg / 1g | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS2049127-88-8
- Purity/Analytical Methods: >99.0%
2049127-88-8 / benzyl (2R)-2-amino-3-(3-methylsulfonylphenyl)propanoate;hydrochloride
Basic Information
CAS
2049127-88-8
Multi CAS
No
Molecular Formula
C17H20ClNO4S
Molecular Weight
369.900000
Exact Mass
369.080157
SMILES
CS(=O)(=O)C1=CC=CC(=C1)C[C@H](C(=O)OCC2=CC=CC=C2)N.Cl
InChI
InChI=1S/C17H19NO4S.ClH/c1-23(20,21)15-9-5-8-14(10-15)11-16(18)17(19)22-12-13-6-3-2-4-7-13;/h2-10,16H,11-12,18H2,1H3;1H/t16-;/m1./s1
InChIKey
QMFDSGLDMSBMLX-PKLMIRHRSA-N
Computed Properties
Structural Parameters
Heavy atom count
24
Aromatic heavy atom count
12
Fraction Csp3
0.24
Rotatable bonds
6
H-bond acceptors
5
H-bond donors
1
Molar refractivity
94.72
TPSA
86.46
LogP / Solubility
WLOGP
2.13
MLOGP
1.89
XLogP3
2.13
Consensus LogP
2.05
Log S (ESOL)
-3.45
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.13
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.55
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.47
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3
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