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CAS 223673-35-6 (N-tert-Butoxycarbonyl-N-[(1’R)-hydroxy-1-phenyl)ethyl])-4-nitrophenylethylaMine molecular structure lightbox
CAS RN: 223673-35-6

(N-tert-Butoxycarbonyl-N-[(1’R)-hydroxy-1-phenyl)ethyl])-4-nitrophenylethylaMine

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Batchno.20250411 5g Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS223673-35-6
  • Purity/Analytical Methods: >99.0%
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223673-35-6 / tert-butyl N-[(2R)-2-hydroxy-2-phenylethyl]-N-[2-(4-nitrophenyl)ethyl]carbamate

Standard CAS: 223673-35-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
223673-35-6
Multi CAS
No
Molecular Formula
C21H26N2O5
Molecular Weight
386.400000
Exact Mass
386.184172
SMILES
CC(C)(C)OC(=O)N(CCC1=CC=C(C=C1)[N+](=O)[O-])C[C@@H](C2=CC=CC=C2)O
InChI
InChI=1S/C21H26N2O5/c1-21(2,3)28-20(25)22(15-19(24)17-7-5-4-6-8-17)14-13-16-9-11-18(12-10-16)23(26)27/h4-12,19,24H,13-15H2,1-3H3/t19-/m0/s1
InChIKey
CZXVZFSVMHLZMY-IBGZPJMESA-N

Computed Properties

Structural Parameters

Heavy atom count
28
Aromatic heavy atom count
12
Fraction Csp3
0.38
Rotatable bonds
7
H-bond acceptors
5
H-bond donors
1
Molar refractivity
106.01
TPSA
92.91

LogP / Solubility

WLOGP
4.11
MLOGP
3.64
XLogP3
3.7
Consensus LogP
3.82
Log S (ESOL)
-4.68
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.69
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.42
Class (SILICOS-IT)
Insoluble

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
Yes
Log Kp (skin permeation)
-2.16

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3

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