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CAS 201668-30-6 Z-AAD(OTBU)-OH DCHA molecular structure lightbox
CAS RN: 201668-30-6

Z-AAD(OTBU)-OH DCHA

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250119 250mg / 1g / 5g Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS201668-30-6
  • Purity/Analytical Methods: >99.0%
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201668-30-6 / N-cyclohexylcyclohexanamine;(2S)-6-[(2-methylpropan-2-yl)oxy]-6-oxo-2-(phenylmethoxycarbonylamino)hexanoic acid

Standard CAS: 201668-30-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
201668-30-6
Multi CAS
No
Molecular Formula
C30H48N2O6
Molecular Weight
532.700000
Exact Mass
532.351237
SMILES
CC(C)(C)OC(=O)CCC[C@@H](C(=O)O)NC(=O)OCC1=CC=CC=C1.C1CCC(CC1)NC2CCCCC2
InChI
InChI=1S/C18H25NO6.C12H23N/c1-18(2,3)25-15(20)11-7-10-14(16(21)22)19-17(23)24-12-13-8-5-4-6-9-13;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h4-6,8-9,14H,7,10-12H2,1-3H3,(H,19,23)(H,21,22);11-13H,1-10H2/t14-;/m0./s1
InChIKey
RYOMDXINFGAENM-UQKRIMTDSA-N

Computed Properties

Structural Parameters

Heavy atom count
38
Aromatic heavy atom count
6
Fraction Csp3
0.7
Rotatable bonds
10
H-bond acceptors
6
H-bond donors
3
Molar refractivity
147.76
TPSA
113.96

LogP / Solubility

WLOGP
6.12
MLOGP
5.42
XLogP3
6.12
Consensus LogP
5.89
Log S (ESOL)
-6.45
Class (ESOL)
Insoluble
Log S (Ali)
-8.35
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.4
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
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)
-1.62

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.17
Leadlikeness
No
Synthetic Accessibility
4.5

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