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CAS 20866-56-2 BOC-TYR-OSU molecular structure lightbox
CAS RN: 20866-56-2

BOC-TYR-OSU

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250428 10mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS20866-56-2
  • Purity/Analytical Methods: >99.0%
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20866-56-2 / (2,5-dioxopyrrolidin-1-yl) (2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

Standard CAS: 20866-56-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
20866-56-2
Multi CAS
No
Molecular Formula
C18H22N2O7
Molecular Weight
378.400000
Exact Mass
378.142701
SMILES
CC(C)(C)OC(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)ON2C(=O)CCC2=O
InChI
InChI=1S/C18H22N2O7/c1-18(2,3)26-17(25)19-13(10-11-4-6-12(21)7-5-11)16(24)27-20-14(22)8-9-15(20)23/h4-7,13,21H,8-10H2,1-3H3,(H,19,25)/t13-/m0/s1
InChIKey
NZUDTLHVKHXJJJ-ZDUSSCGKSA-N

Computed Properties

Structural Parameters

Heavy atom count
27
Aromatic heavy atom count
6
Fraction Csp3
0.44
Rotatable bonds
5
H-bond acceptors
7
H-bond donors
2
Molar refractivity
92.15
TPSA
122.24

LogP / Solubility

WLOGP
1.44
MLOGP
1.28
XLogP3
1.6
Consensus LogP
1.44
Log S (ESOL)
-2.92
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.7
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.91
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.01

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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