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CAS 2006281-57-6 Ethyl 2-(Boc-amino)-3-[4-(benzyloxy)phenyl]-3-phenylacrylate molecular structure lightbox
CAS RN: 2006281-57-6

Ethyl 2-(Boc-amino)-3-[4-(benzyloxy)phenyl]-3-phenylacrylate

  • Product code: SSC-094587
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Verified Factory Data

Supply Overview & Packaging Options

Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.

  • Pack sizes on record: 1g, 5g, 0.1g, 0.25g
  • Available purity: ≥95%
  • Inventory rows with stock: 2
  • Bulk packaging: confirmed by inquiry
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Available Pack Sizes & Stock

Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 2006281-57-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 5 In Stock Shanghai Inquiry
5g ≥95% 3 In Stock Beijing Inquiry
0.1g ≥95% 0 Out of Stock Hong Kong Inquiry
0.25g ≥95% 0 Out of Stock Beijing Inquiry

2006281-57-6 / ethyl (Z)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenyl-3-(4-phenylmethoxyphenyl)prop-2-enoate

Standard CAS: 2006281-57-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2006281-57-6
Multi CAS
No
Molecular Formula
C29H31NO5
Molecular Weight
473.600000
Exact Mass
473.220223
SMILES
CCOC(=O)/C(=C(\C1=CC=CC=C1)/C2=CC=C(C=C2)OCC3=CC=CC=C3)/NC(=O)OC(C)(C)C
InChI
InChI=1S/C29H31NO5/c1-5-33-27(31)26(30-28(32)35-29(2,3)4)25(22-14-10-7-11-15-22)23-16-18-24(19-17-23)34-20-21-12-8-6-9-13-21/h6-19H,5,20H2,1-4H3,(H,30,32)/b26-25-
InChIKey
SEZGDIZEAMXBOH-QPLCGJKRSA-N

Computed Properties

Structural Parameters

Heavy atom count
35
Aromatic heavy atom count
18
Fraction Csp3
0.24
Rotatable bonds
8
H-bond acceptors
5
H-bond donors
1
Molar refractivity
135.68
TPSA
73.86

LogP / Solubility

WLOGP
6.11
MLOGP
5.41
XLogP3
6.7
Consensus LogP
6.07
Log S (ESOL)
-6.48
Class (ESOL)
Insoluble
Log S (Ali)
-7.86
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.77
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.27

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5

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