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CAS 135103-27-4 BOC-METYR(ME)-OH DCHA molecular structure lightbox
CAS RN: 135103-27-4

BOC-METYR(ME)-OH DCHA

  • Product code: SSC-043030
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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: 1g
  • Available purity: ≥95%
  • 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 135103-27-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

135103-27-4 / N-cyclohexylcyclohexanamine;(2S)-3-(4-methoxyphenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid

Standard CAS: 135103-27-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
135103-27-4
Multi CAS
No
Molecular Formula
C28H46N2O5
Molecular Weight
490.700000
Exact Mass
490.340673
SMILES
CC(C)(C)OC(=O)N(C)[C@@H](CC1=CC=C(C=C1)OC)C(=O)O.C1CCC(CC1)NC2CCCCC2
InChI
InChI=1S/C16H23NO5.C12H23N/c1-16(2,3)22-15(20)17(4)13(14(18)19)10-11-6-8-12(21-5)9-7-11;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h6-9,13H,10H2,1-5H3,(H,18,19);11-13H,1-10H2/t13-;/m0./s1
InChIKey
WLGWIMOMDIMBKW-ZOWNYOTGSA-N

Computed Properties

Structural Parameters

Heavy atom count
35
Aromatic heavy atom count
6
Fraction Csp3
0.71
Rotatable bonds
7
H-bond acceptors
5
H-bond donors
2
Molar refractivity
139
TPSA
88.1

LogP / Solubility

WLOGP
5.8
MLOGP
5.14
XLogP3
5.8
Consensus LogP
5.58
Log S (ESOL)
-6.2
Class (ESOL)
Insoluble
Log S (Ali)
-7.77
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.5
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)
-1.6

Drug-likeness / Medicinal Chemistry

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

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