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CAS 221352-64-3 BOC-D-ALLYLGLYCINE DCHA SALT molecular structure lightbox
CAS RN: 221352-64-3

BOC-D-ALLYLGLYCINE DCHA SALT

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250703 1g / 5g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS221352-64-3
  • Purity/Analytical Methods: >99.0%
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221352-64-3 / N-cyclohexylcyclohexanamine;(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoic acid

Standard CAS: 221352-64-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
221352-64-3
Multi CAS
No
Molecular Formula
C22H40N2O4
Molecular Weight
396.600000
Exact Mass
396.298808
SMILES
CC(C)(C)OC(=O)N[C@H](CC=C)C(=O)O.C1CCC(CC1)NC2CCCCC2
InChI
InChI=1S/C12H23N.C10H17NO4/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;1-5-6-7(8(12)13)11-9(14)15-10(2,3)4/h11-13H,1-10H2;5,7H,1,6H2,2-4H3,(H,11,14)(H,12,13)/t;7-/m.1/s1
InChIKey
VMCGMPITVQIMGK-HMZWWLAASA-N

Computed Properties

Structural Parameters

Heavy atom count
28
Fraction Csp3
0.82
Rotatable bonds
6
H-bond acceptors
4
H-bond donors
3
Molar refractivity
112.49
TPSA
87.66

LogP / Solubility

WLOGP
4.78
MLOGP
4.23
XLogP3
4.78
Consensus LogP
4.6
Log S (ESOL)
-4.92
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.26
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.93
Class (SILICOS-IT)
Insoluble

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
Yes
Log Kp (skin permeation)
-1.74

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
3

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