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CAS 66713-87-9 BOC-ASU-OH molecular structure lightbox
CAS RN: 66713-87-9

BOC-ASU-OH

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250325 50mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS66713-87-9
  • Purity/Analytical Methods: >99.0%
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66713-87-9 / (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]octanedioic acid

Standard CAS: 66713-87-9 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
66713-87-9
Multi CAS
Yes
Molecular Formula
C13H23NO6
Molecular Weight
289.320000
Exact Mass
289.152537
InChI
InChI=1S/C13H23NO6/c1-13(2,3)20-12(19)14-9(11(17)18)7-5-4-6-8-10(15)16/h9H,4-8H2,1-3H3,(H,14,19)(H,15,16)(H,17,18)/t9-/m0/s1
InChIKey
WZVLJRPOVUCTFZ-VIFPVBQESA-N

Computed Properties

Structural Parameters

Heavy atom count
20
Fraction Csp3
0.77
Rotatable bonds
8
H-bond acceptors
4
H-bond donors
3
Molar refractivity
71.51
TPSA
112.93

LogP / Solubility

WLOGP
2
MLOGP
1.77
XLogP3
1.7
Consensus LogP
1.82
Log S (ESOL)
-2.37
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.38
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.16
Class (SILICOS-IT)
Slightly 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)
-3.07

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
2

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