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CAS 1189586-14-8 DDE-L-LYS(BOC)-OH molecular structure lightbox
CAS RN: 1189586-14-8

DDE-L-LYS(BOC)-OH

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  • Product code: starshine_CAS1189586-14-8
  • Purity/Analytical Methods: >99.0%
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1189586-14-8 / (2S)-2-[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)ethylideneamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid

DDE-L-LYS(BOC)-OH | MFCD05663747 | N6-(tert-Butoxycarbonyl)-N2-(1-(4,4-dimethyl-2,6-dioxocyclohexylidene)ethyl)-L-lysine

Standard CAS: 1189586-14-8 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
1189586-14-8
Multi CAS
Yes
Molecular Formula
C21H34N2O6
Molecular Weight
410.500000
Exact Mass
410.241687
SMILES
CC(=N[C@@H](CCCCNC(=O)OC(C)(C)C)C(=O)O)C1=C(CC(CC1=O)(C)C)O
InChI
InChI=1S/C21H34N2O6/c1-13(17-15(24)11-21(5,6)12-16(17)25)23-14(18(26)27)9-7-8-10-22-19(28)29-20(2,3)4/h14,24H,7-12H2,1-6H3,(H,22,28)(H,26,27)/t14-/m0/s1
InChIKey
MRUZKDZPORXJLE-AWEZNQCLSA-N
Synonyms
DDE-L-LYS(BOC)-OH MFCD05663747 N6-(tert-Butoxycarbonyl)-N2-(1-(4,4-dimethyl-2,6-dioxocyclohexylidene)ethyl)-L-lysine (2S)-2-[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)ethylideneamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid (S)-6-((tert-Butoxycarbonyl)amino)-2-((1-(4,4-dimethyl-2,6-dioxocyclohexylidene)ethyl)amino)hexanoic acid

Computed Properties

Structural Parameters

Heavy atom count
29
Fraction Csp3
0.71
Rotatable bonds
8
H-bond acceptors
6
H-bond donors
3
Molar refractivity
110.3
TPSA
125.29

LogP / Solubility

WLOGP
3.8
MLOGP
3.37
XLogP3
2.7
Consensus LogP
3.29
Log S (ESOL)
-4.25
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.67
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.44
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.53

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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