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CAS 112898-23-4 BOC-BETA,BETA-DIMETHYL-L-CYS(ME)-OH DCHA molecular structure lightbox
CAS RN: 112898-23-4

BOC-BETA,BETA-DIMETHYL-L-CYS(ME)-OH DCHA

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250526 250mg / 1g / 5g Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS112898-23-4
  • Purity/Analytical Methods: >99.0%
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112898-23-4 / N-cyclohexylcyclohexanamine;(2R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-methylsulfanylbutanoic acid

BOC-PEN(ME)-OH DCHA | Dicyclohexylamine (R)-2-((tert-butoxycarbonyl)amino)-3-methyl-3-(methylthio)butanoate | BOC-BETA,BETA-DIMETHYL-L-CYS(ME)-OH DCHA

Standard CAS: 112898-23-4 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
112898-23-4
Multi CAS
Yes
Molecular Formula
C23H44N2O4S
Molecular Weight
444.700000
Exact Mass
444.302179
SMILES
CC(C)(C)OC(=O)N[C@H](C(=O)O)C(C)(C)SC.C1CCC(CC1)NC2CCCCC2
InChI
InChI=1S/C12H23N.C11H21NO4S/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;1-10(2,3)16-9(15)12-7(8(13)14)11(4,5)17-6/h11-13H,1-10H2;7H,1-6H3,(H,12,15)(H,13,14)/t;7-/m.1/s1
InChIKey
FJACYLCGMGYDOE-HMZWWLAASA-N
Synonyms
BOC-PEN(ME)-OH DCHA Dicyclohexylamine (R)-2-((tert-butoxycarbonyl)amino)-3-methyl-3-(methylthio)butanoate BOC-BETA,BETA-DIMETHYL-L-CYS(ME)-OH DCHA MFCD00070261 C23H44N2O4S

Computed Properties

Structural Parameters

Heavy atom count
30
Fraction Csp3
0.91
Rotatable bonds
6
H-bond acceptors
5
H-bond donors
3
Molar refractivity
125.27
TPSA
87.66

LogP / Solubility

WLOGP
5.35
MLOGP
4.73
XLogP3
5.35
Consensus LogP
5.14
Log S (ESOL)
-5.57
Class (ESOL)
Slightly soluble
Log S (Ali)
-7.07
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.71
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)
-1.64

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3

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