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CAS 126395-29-7 O-METHYL-N-BOC-L-TYROSINOL molecular structure lightbox
CAS RN: 126395-29-7

O-METHYL-N-BOC-L-TYROSINOL

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Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250108 100mg / 250mg Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS126395-29-7
  • Purity/Analytical Methods: >99.0%
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126395-29-7 / tert-butyl N-[(2S)-1-hydroxy-3-(4-methoxyphenyl)propan-2-yl]carbamate

Standard CAS: 126395-29-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
126395-29-7
Multi CAS
No
Molecular Formula
C15H23NO4
Molecular Weight
281.350000
Exact Mass
281.162708
SMILES
CC(C)(C)OC(=O)N[C@@H](CC1=CC=C(C=C1)OC)CO
InChI
InChI=1S/C15H23NO4/c1-15(2,3)20-14(18)16-12(10-17)9-11-5-7-13(19-4)8-6-11/h5-8,12,17H,9-10H2,1-4H3,(H,16,18)/t12-/m0/s1
InChIKey
PDULSURPMKMHCI-LBPRGKRZSA-N

Computed Properties

Structural Parameters

Heavy atom count
20
Aromatic heavy atom count
6
Fraction Csp3
0.53
Rotatable bonds
5
H-bond acceptors
4
H-bond donors
2
Molar refractivity
76.94
TPSA
67.79

LogP / Solubility

WLOGP
2.12
MLOGP
1.88
XLogP3
2.2
Consensus LogP
2.07
Log S (ESOL)
-2.81
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.4
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.85
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.93

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2

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