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CAS 1401464-08-1 2-((Meso-1R,5S,6S)-3-(Tert-Butoxycarbonyl)-3-Azabicyclo[3.1.0]Hexan-6-Yl)Acetic Acid molecular structure lightbox
CAS RN: 1401464-08-1

2-((Meso-1R,5S,6S)-3-(Tert-Butoxycarbonyl)-3-Azabicyclo[3.1.0]Hexan-6-Yl)Acetic Acid

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260602 100mg / 250mg / 500mg Out of stock 1 business days Inquiry
  • Product code: starshine_CAS1401464-08-1
  • Purity/Analytical Methods: >99.0%
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1401464-08-1 / 2-[(1R,5S)-3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid

Standard CAS: 1401464-08-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1401464-08-1
Multi CAS
No
Molecular Formula
C12H19NO4
Molecular Weight
241.280000
Exact Mass
241.131408
SMILES
CC(C)(C)OC(=O)N1C[C@@H]2[C@H](C1)C2CC(=O)O
InChI
InChI=1S/C12H19NO4/c1-12(2,3)17-11(16)13-5-8-7(4-10(14)15)9(8)6-13/h7-9H,4-6H2,1-3H3,(H,14,15)/t7?,8-,9+
InChIKey
ZABCRTNBUJAXAL-CBLAIPOGSA-N

Computed Properties

Structural Parameters

Heavy atom count
17
Fraction Csp3
0.83
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
60.53
TPSA
66.84

LogP / Solubility

WLOGP
1.57
MLOGP
1.39
XLogP3
0.9
Consensus LogP
1.29
Log S (ESOL)
-2.2
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.67
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.77
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.07

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5

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