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CAS 19647-71-3 Z-PHE-PNA molecular structure lightbox
CAS RN: 19647-71-3

Z-PHE-PNA

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Batchno.20250723 100g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS19647-71-3
  • Purity/Analytical Methods: >99.0%
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19647-71-3 / benzyl N-[(2S)-1-(4-nitroanilino)-1-oxo-3-phenylpropan-2-yl]carbamate

Standard CAS: 19647-71-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
19647-71-3
Multi CAS
No
Molecular Formula
C23H21N3O5
Molecular Weight
419.400000
Exact Mass
419.148121
SMILES
C1=CC=C(C=C1)C[C@@H](C(=O)NC2=CC=C(C=C2)[N+](=O)[O-])NC(=O)OCC3=CC=CC=C3
InChI
InChI=1S/C23H21N3O5/c27-22(24-19-11-13-20(14-12-19)26(29)30)21(15-17-7-3-1-4-8-17)25-23(28)31-16-18-9-5-2-6-10-18/h1-14,21H,15-16H2,(H,24,27)(H,25,28)/t21-/m0/s1
InChIKey
JZPHGMKKKDRFSU-NRFANRHFSA-N

Computed Properties

Structural Parameters

Heavy atom count
31
Aromatic heavy atom count
18
Fraction Csp3
0.13
Rotatable bonds
8
H-bond acceptors
5
H-bond donors
2
Molar refractivity
115.42
TPSA
110.57

LogP / Solubility

WLOGP
4.07
MLOGP
3.61
XLogP3
4.2
Consensus LogP
3.96
Log S (ESOL)
-4.91
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.94
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.73
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)
-2.39

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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