CAS RN: 19647-68-8
(S)-Benzyl (3-hydroxy-1-(methylamino)-1-oxopropan-2-yl)carbamate
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.20251211 | 250mg / 1g / 5g / 10g | Out of stock | 5-7 business days | Inquiry |
- Product code: LINS897093
19647-68-8 / benzyl N-[(2S)-3-hydroxy-1-(methylamino)-1-oxopropan-2-yl]carbamate
Basic Information
CAS
19647-68-8
Multi CAS
No
Molecular Formula
C12H16N2O4
Molecular Weight
252.270000
Exact Mass
252.111007
SMILES
CNC(=O)[C@H](CO)NC(=O)OCC1=CC=CC=C1
InChI
InChI=1S/C12H16N2O4/c1-13-11(16)10(7-15)14-12(17)18-8-9-5-3-2-4-6-9/h2-6,10,15H,7-8H2,1H3,(H,13,16)(H,14,17)/t10-/m0/s1
InChIKey
RQLHVJRXJOFWQW-JTQLQIEISA-N
Computed Properties
Structural Parameters
Heavy atom count
18
Aromatic heavy atom count
6
Fraction Csp3
0.33
Rotatable bonds
5
H-bond acceptors
4
H-bond donors
3
Molar refractivity
64.7
TPSA
87.66
LogP / Solubility
WLOGP
0.02
MLOGP
0.02
XLogP3
0.1
Consensus LogP
0.05
Log S (ESOL)
-1.33
Class (ESOL)
Soluble
Log S (Ali)
-1.64
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.92
Class (SILICOS-IT)
Soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.24
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2
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