![CAS 167298-42-2 [(1S)-1-(AMINOMETHYL)-2-PHENYLETHYL]-CARBAMIC ACID PHENYLMETHYL ESTER molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/167298-42-2.gif)
CAS RN: 167298-42-2
[(1S)-1-(AMINOMETHYL)-2-PHENYLETHYL]-CARBAMIC ACID PHENYLMETHYL ESTER
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.20250830 | 100mg / 250mg / 1g | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS167298-42-2
- Purity/Analytical Methods: >99.0%
167298-42-2 / benzyl N-[(2S)-1-amino-3-phenylpropan-2-yl]carbamate
Basic Information
CAS
167298-42-2
Multi CAS
No
Molecular Formula
C17H20N2O2
Molecular Weight
284.350000
Exact Mass
284.152478
SMILES
C1=CC=C(C=C1)C[C@@H](CN)NC(=O)OCC2=CC=CC=C2
InChI
InChI=1S/C17H20N2O2/c18-12-16(11-14-7-3-1-4-8-14)19-17(20)21-13-15-9-5-2-6-10-15/h1-10,16H,11-13,18H2,(H,19,20)/t16-/m0/s1
InChIKey
RFHWUYIUCANZPA-INIZCTEOSA-N
Computed Properties
Structural Parameters
Heavy atom count
21
Aromatic heavy atom count
12
Fraction Csp3
0.24
Rotatable bonds
6
H-bond acceptors
3
H-bond donors
2
Molar refractivity
82.75
TPSA
64.35
LogP / Solubility
WLOGP
2.48
MLOGP
2.19
XLogP3
2.5
Consensus LogP
2.39
Log S (ESOL)
-3.19
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.68
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.29
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
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
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