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CAS 219835-31-1 N-[(1R)-1-(Hydroxymethyl)-2-oxo-2-[(phenylmethyl)amino]ethyl]carbamic acid benzyl ester molecular structure lightbox
CAS RN: 219835-31-1

N-[(1R)-1-(Hydroxymethyl)-2-oxo-2-[(phenylmethyl)amino]ethyl]carbamic acid benzyl ester

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260123 100mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS219835-31-1
  • Purity/Analytical Methods: >99.0%
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219835-31-1 / benzyl N-[(2R)-1-(benzylamino)-3-hydroxy-1-oxopropan-2-yl]carbamate

Standard CAS: 219835-31-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
219835-31-1
Multi CAS
No
Molecular Formula
C18H20N2O4
Molecular Weight
328.400000
Exact Mass
328.142307
SMILES
C1=CC=C(C=C1)CNC(=O)[C@@H](CO)NC(=O)OCC2=CC=CC=C2
InChI
InChI=1S/C18H20N2O4/c21-12-16(17(22)19-11-14-7-3-1-4-8-14)20-18(23)24-13-15-9-5-2-6-10-15/h1-10,16,21H,11-13H2,(H,19,22)(H,20,23)/t16-/m1/s1
InChIKey
UXFRXMOGXOINIH-MRXNPFEDSA-N

Computed Properties

Structural Parameters

Heavy atom count
24
Aromatic heavy atom count
12
Fraction Csp3
0.22
Rotatable bonds
7
H-bond acceptors
4
H-bond donors
3
Molar refractivity
88.93
TPSA
87.66

LogP / Solubility

WLOGP
1.59
MLOGP
1.41
XLogP3
1.6
Consensus LogP
1.53
Log S (ESOL)
-2.79
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.4
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.95
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.59

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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