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CAS 20767-00-4 N-Acetyl-3,5-dinitro-L-tyrosine molecular structure lightbox
CAS RN: 20767-00-4

N-Acetyl-3,5-dinitro-L-tyrosine

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Batchno.20260527 1g Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS20767-00-4
  • Purity/Analytical Methods: >99.0%
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20767-00-4 / (2S)-2-acetamido-3-(4-hydroxy-3,5-dinitrophenyl)propanoic acid

Standard CAS: 20767-00-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
20767-00-4
Multi CAS
No
Molecular Formula
C11H11N3O8
Molecular Weight
313.220000
Exact Mass
313.054614
SMILES
CC(=O)N[C@@H](CC1=CC(=C(C(=C1)[N+](=O)[O-])O)[N+](=O)[O-])C(=O)O
InChI
InChI=1S/C11H11N3O8/c1-5(15)12-7(11(17)18)2-6-3-8(13(19)20)10(16)9(4-6)14(21)22/h3-4,7,16H,2H2,1H3,(H,12,15)(H,17,18)/t7-/m0/s1
InChIKey
CFKZKLOBRPCKTF-ZETCQYMHSA-N

Computed Properties

Structural Parameters

Heavy atom count
22
Aromatic heavy atom count
6
Fraction Csp3
0.27
Rotatable bonds
6
H-bond acceptors
7
H-bond donors
3
Molar refractivity
70.36
TPSA
172.91

LogP / Solubility

WLOGP
0.34
MLOGP
0.31
XLogP3
1
Consensus LogP
0.55
Log S (ESOL)
-1.8
Class (ESOL)
Soluble
Log S (Ali)
-2.37
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.7
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
Low
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)
-4.39

Drug-likeness / Medicinal Chemistry

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

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