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CAS 500788-88-5 BOC-(R)-3-AMINO-3-(2-HYDROXY-PHENYL)-PROPIONIC ACID molecular structure lightbox
CAS RN: 500788-88-5

BOC-(R)-3-AMINO-3-(2-HYDROXY-PHENYL)-PROPIONIC ACID

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250203 250mg / 1g / 5g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS500788-88-5
  • Purity/Analytical Methods: >99.0%
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500788-88-5 / (3R)-3-(2-hydroxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

Standard CAS: 500788-88-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
500788-88-5
Multi CAS
No
Molecular Formula
C14H19NO5
Molecular Weight
281.300000
Exact Mass
281.126323
SMILES
CC(C)(C)OC(=O)N[C@H](CC(=O)O)C1=CC=CC=C1O
InChI
InChI=1S/C14H19NO5/c1-14(2,3)20-13(19)15-10(8-12(17)18)9-6-4-5-7-11(9)16/h4-7,10,16H,8H2,1-3H3,(H,15,19)(H,17,18)/t10-/m1/s1
InChIKey
KWISQTDJMMIQCM-SNVBAGLBSA-N

Computed Properties

Structural Parameters

Heavy atom count
20
Aromatic heavy atom count
6
Fraction Csp3
0.43
Rotatable bonds
4
H-bond acceptors
4
H-bond donors
3
Molar refractivity
72.47
TPSA
95.86

LogP / Solubility

WLOGP
2.43
MLOGP
2.15
XLogP3
2.2
Consensus LogP
2.26
Log S (ESOL)
-3.07
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.62
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.99
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)
-2.71

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2

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