CAS RN: 179033-68-2
BOC-L-MEPHE(4-CL)-OH
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.20260629 | 100mg / 250mg / 1g | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS179033-68-2
- Purity/Analytical Methods: >99.0%
179033-68-2 / (2S)-3-(4-chlorophenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
Basic Information
CAS
179033-68-2
Multi CAS
No
Molecular Formula
C15H20ClNO4
Molecular Weight
313.770000
Exact Mass
313.108086
SMILES
CC(C)(C)OC(=O)N(C)[C@@H](CC1=CC=C(C=C1)Cl)C(=O)O
InChI
InChI=1S/C15H20ClNO4/c1-15(2,3)21-14(20)17(4)12(13(18)19)9-10-5-7-11(16)8-6-10/h5-8,12H,9H2,1-4H3,(H,18,19)/t12-/m0/s1
InChIKey
GVKQCRRZMAVASQ-LBPRGKRZSA-N
Computed Properties
Structural Parameters
Heavy atom count
21
Aromatic heavy atom count
6
Fraction Csp3
0.47
Rotatable bonds
4
H-bond acceptors
3
H-bond donors
1
Molar refractivity
80.58
TPSA
66.84
LogP / Solubility
WLOGP
3.2
MLOGP
2.83
XLogP3
3.3
Consensus LogP
3.11
Log S (ESOL)
-3.75
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.45
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.84
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)
-2.36
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
3
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