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CAS 125218-32-8 (R)-2-TERT-BUTOXYCARBONYLAMINO-3-(2-FLUORO-4-HYDROXY-PHENYL)-PROPIONIC ACID molecular structure lightbox
CAS RN: 125218-32-8

(R)-2-TERT-BUTOXYCARBONYLAMINO-3-(2-FLUORO-4-HYDROXY-PHENYL)-PROPIONIC ACID

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250528 100mg / 250mg / 1g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS125218-32-8
  • Purity/Analytical Methods: >99.0%
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125218-32-8 / (2S)-3-(2-fluoro-4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

Standard CAS: 125218-32-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
125218-32-8
Multi CAS
No
Molecular Formula
C14H18FNO5
Molecular Weight
299.290000
Exact Mass
299.116901
SMILES
CC(C)(C)OC(=O)N[C@@H](CC1=C(C=C(C=C1)O)F)C(=O)O
InChI
InChI=1S/C14H18FNO5/c1-14(2,3)21-13(20)16-11(12(18)19)6-8-4-5-9(17)7-10(8)15/h4-5,7,11,17H,6H2,1-3H3,(H,16,20)(H,18,19)/t11-/m1/s1
InChIKey
WEICTNRFBRIIRB-LLVKDONJSA-N

Computed Properties

Structural Parameters

Heavy atom count
21
Aromatic heavy atom count
6
Fraction Csp3
0.43
Rotatable bonds
4
H-bond acceptors
4
H-bond donors
3
Molar refractivity
72.56
TPSA
95.86

LogP / Solubility

WLOGP
2.05
MLOGP
1.82
XLogP3
2.3
Consensus LogP
2.06
Log S (ESOL)
-2.94
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.5
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.79
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)
-3.09

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
3

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