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CAS 218938-57-9 Z-Trp(Boc)-OH.DCHA molecular structure lightbox
CAS RN: 218938-57-9

Z-Trp(Boc)-OH.DCHA

  • Product code: SSC-105411
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 25g
  • Available purity: ≥97%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 218938-57-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
25g ≥97% 0 Out of Stock Shenzhen Inquiry

218938-57-9 / N-cyclohexylcyclohexanamine;(2S)-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]-2-(phenylmethoxycarbonylamino)propanoic acid

Standard CAS: 218938-57-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
218938-57-9
Multi CAS
No
Molecular Formula
C36H49N3O6
Molecular Weight
619.800000
Exact Mass
619.362136
SMILES
CC(C)(C)OC(=O)N1C=C(C2=CC=CC=C21)C[C@@H](C(=O)O)NC(=O)OCC3=CC=CC=C3.C1CCC(CC1)NC2CCCCC2
InChI
InChI=1S/C24H26N2O6.C12H23N/c1-24(2,3)32-23(30)26-14-17(18-11-7-8-12-20(18)26)13-19(21(27)28)25-22(29)31-15-16-9-5-4-6-10-16;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h4-12,14,19H,13,15H2,1-3H3,(H,25,29)(H,27,28);11-13H,1-10H2/t19-;/m0./s1
InChIKey
BUQVAJPBCWSLMH-FYZYNONXSA-N

Computed Properties

Structural Parameters

Heavy atom count
45
Aromatic heavy atom count
15
Fraction Csp3
0.53
Rotatable bonds
8
H-bond acceptors
7
H-bond donors
3
Molar refractivity
175.34
TPSA
118.89

LogP / Solubility

WLOGP
7.59
MLOGP
6.73
XLogP3
7.59
Consensus LogP
7.3
Log S (ESOL)
-8.18
Class (ESOL)
Insoluble
Log S (Ali)
-10.12
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-10.95
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.11

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.17
Leadlikeness
No
Synthetic Accessibility
5.5

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