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CAS 200341-08-8 Z-N-Me-Asp(OtBu)-OH·DCHA molecular structure lightbox
CAS RN: 200341-08-8

Z-N-Me-Asp(OtBu)-OH·DCHA

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251127 5g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS200341-08-8
  • Purity/Analytical Methods: >99.0%
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200341-08-8 / N-cyclohexylcyclohexanamine;(2S)-2-[methyl(phenylmethoxycarbonyl)amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid

Standard CAS: 200341-08-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
200341-08-8
Multi CAS
No
Molecular Formula
C29H46N2O6
Molecular Weight
518.700000
Exact Mass
518.335587
SMILES
CC(C)(C)OC(=O)C[C@@H](C(=O)O)N(C)C(=O)OCC1=CC=CC=C1.C1CCC(CC1)NC2CCCCC2
InChI
InChI=1S/C17H23NO6.C12H23N/c1-17(2,3)24-14(19)10-13(15(20)21)18(4)16(22)23-11-12-8-6-5-7-9-12;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h5-9,13H,10-11H2,1-4H3,(H,20,21);11-13H,1-10H2/t13-;/m0./s1
InChIKey
VTIXCSIGDUSBDL-ZOWNYOTGSA-N

Computed Properties

Structural Parameters

Heavy atom count
37
Aromatic heavy atom count
6
Fraction Csp3
0.69
Rotatable bonds
8
H-bond acceptors
6
H-bond donors
2
Molar refractivity
143.16
TPSA
105.17

LogP / Solubility

WLOGP
5.68
MLOGP
5.04
XLogP3
5.68
Consensus LogP
5.47
Log S (ESOL)
-6.23
Class (ESOL)
Insoluble
Log S (Ali)
-7.92
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.71
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
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)
-1.85

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.56
Leadlikeness
No
Synthetic Accessibility
4.5

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