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CAS 1384100-45-1 “N6-[[(1alpha, 8alpha, 9beta)-bicyclo[6.1.0]non-4-yn-9-ylmethoxy]carbonyl]-L-lysine” molecular structure lightbox
CAS RN: 1384100-45-1

“N6-[[(1alpha, 8alpha, 9beta)-bicyclo[6.1.0]non-4-yn-9-ylmethoxy]carbonyl]-L-lysine”

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260318 25mg / 100mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS1384100-45-1
  • Purity/Analytical Methods: >99.0%
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1384100-45-1 / 2-amino-6-[[(1S,8R)-9-bicyclo[6.1.0]non-4-ynyl]methoxycarbonylamino]hexanoic acid

Standard CAS: 1384100-45-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1384100-45-1
Multi CAS
No
Molecular Formula
C17H26N2O4
Molecular Weight
322.400000
Exact Mass
322.189257
SMILES
C1C[C@@H]2[C@@H](C2COC(=O)NCCCCC(C(=O)O)N)CCC#C1
InChI
InChI=1S/C17H26N2O4/c18-15(16(20)21)9-5-6-10-19-17(22)23-11-14-12-7-3-1-2-4-8-13(12)14/h12-15H,3-11,18H2,(H,19,22)(H,20,21)/t12-,13+,14?,15?
InChIKey
QLDVOCPEKYLEOT-DGKWVBSXSA-N

Computed Properties

Structural Parameters

Heavy atom count
23
Fraction Csp3
0.76
Rotatable bonds
8
H-bond acceptors
4
H-bond donors
3
Molar refractivity
85.53
TPSA
101.65

LogP / Solubility

WLOGP
1.73
MLOGP
1.54
XLogP3
-0.2
Consensus LogP
1.02
Log S (ESOL)
-2.4
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.46
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)
-3.46

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
4

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