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CAS 215654-55-0 3-(2-tert-Butoxycarbonylamino-ethylcarbamoyl)-acrylic acid molecular structure lightbox
CAS RN: 215654-55-0

3-(2-tert-Butoxycarbonylamino-ethylcarbamoyl)-acrylic acid

  • Product code: SSC-103362
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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: ＞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 215654-55-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Shanghai Inquiry

215654-55-0 / (Z)-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-4-oxobut-2-enoic acid

Standard CAS: 215654-55-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
215654-55-0
Multi CAS
No
Molecular Formula
C11H18N2O5
Molecular Weight
258.270000
Exact Mass
258.121572
SMILES
CC(C)(C)OC(=O)NCCNC(=O)/C=C\C(=O)O
InChI
InChI=1S/C11H18N2O5/c1-11(2,3)18-10(17)13-7-6-12-8(14)4-5-9(15)16/h4-5H,6-7H2,1-3H3,(H,12,14)(H,13,17)(H,15,16)/b5-4-
InChIKey
INGPNYUYNRFJBP-PLNGDYQASA-N

Computed Properties

Structural Parameters

Heavy atom count
18
Fraction Csp3
0.55
Rotatable bonds
5
H-bond acceptors
4
H-bond donors
3
Molar refractivity
64.02
TPSA
104.73

LogP / Solubility

WLOGP
0.27
MLOGP
0.24
Consensus LogP
0.17
Log S (ESOL)
-1.28
Class (ESOL)
Soluble
Log S (Ali)
-1.87
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.16
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.11

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5

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