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CAS 218938-64-8 H-LYS(BOC)-ALLYL ESTER HCL molecular structure lightbox
CAS RN: 218938-64-8

H-LYS(BOC)-ALLYL ESTER HCL

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250814 1g / 5g / 10g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS218938-64-8
  • Purity/Analytical Methods: >99.0%
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218938-64-8 / prop-2-enyl (2S)-2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate;hydrochloride

Standard CAS: 218938-64-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
218938-64-8
Multi CAS
No
Molecular Formula
C14H27ClN2O4
Molecular Weight
322.830000
Exact Mass
322.165935
SMILES
CC(C)(C)OC(=O)NCCCC[C@@H](C(=O)OCC=C)N.Cl
InChI
InChI=1S/C14H26N2O4.ClH/c1-5-10-19-12(17)11(15)8-6-7-9-16-13(18)20-14(2,3)4;/h5,11H,1,6-10,15H2,2-4H3,(H,16,18);1H/t11-;/m0./s1
InChIKey
YNQZETUXDJXJQM-MERQFXBCSA-N

Computed Properties

Structural Parameters

Heavy atom count
21
Fraction Csp3
0.71
Rotatable bonds
8
H-bond acceptors
5
H-bond donors
2
Molar refractivity
84.47
TPSA
90.65

LogP / Solubility

WLOGP
2.16
MLOGP
1.92
XLogP3
2.16
Consensus LogP
2.08
Log S (ESOL)
-2.67
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.77
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.51
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)
-3.16

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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