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CAS 406726-23-6 3-BENZYLOXYCARBONYLAMINO-3-P-TOLYL-PROPIONIC ACID molecular structure lightbox
CAS RN: 406726-23-6

3-BENZYLOXYCARBONYLAMINO-3-P-TOLYL-PROPIONIC ACID

Product Availability

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250119 5mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS406726-23-6
  • Purity/Analytical Methods: >99.0%
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406726-23-6 / 3-(4-methylphenyl)-3-(phenylmethoxycarbonylamino)propanoic acid

Standard CAS: 406726-23-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
406726-23-6
Multi CAS
No
Molecular Formula
C18H19NO4
Molecular Weight
313.300000
Exact Mass
313.131408
InChI
InChI=1S/C18H19NO4/c1-13-7-9-15(10-8-13)16(11-17(20)21)19-18(22)23-12-14-5-3-2-4-6-14/h2-10,16H,11-12H2,1H3,(H,19,22)(H,20,21)
InChIKey
WBZAYRKYQNSAIP-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
23
Aromatic heavy atom count
12
Fraction Csp3
0.22
Rotatable bonds
6
H-bond acceptors
3
H-bond donors
2
Molar refractivity
85.94
TPSA
75.63

LogP / Solubility

WLOGP
3.44
MLOGP
3.04
XLogP3
2.8
Consensus LogP
3.09
Log S (ESOL)
-3.94
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.61
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.27
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.19

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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