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CAS 1456803-33-0 Isopropyl 2-(tert-butoxycarbonyl)-5-oxo-4-phenylhexanoate molecular structure lightbox
CAS RN: 1456803-33-0

Isopropyl 2-(tert-butoxycarbonyl)-5-oxo-4-phenylhexanoate

  • Product code: SSC-056931
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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 1456803-33-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

1456803-33-0 / propan-2-yl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-4-phenylhexanoate

Standard CAS: 1456803-33-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1456803-33-0
Multi CAS
No
Molecular Formula
C20H29NO5
Molecular Weight
363.400000
Exact Mass
363.204573
SMILES
CC(C)OC(=O)C(CC(C1=CC=CC=C1)C(=O)C)NC(=O)OC(C)(C)C
InChI
InChI=1S/C20H29NO5/c1-13(2)25-18(23)17(21-19(24)26-20(4,5)6)12-16(14(3)22)15-10-8-7-9-11-15/h7-11,13,16-17H,12H2,1-6H3,(H,21,24)
InChIKey
VNCFMYZTSNRVAW-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
26
Aromatic heavy atom count
6
Fraction Csp3
0.55
Rotatable bonds
7
H-bond acceptors
5
H-bond donors
1
Molar refractivity
98.87
TPSA
81.7

LogP / Solubility

WLOGP
3.59
MLOGP
3.18
XLogP3
3.4
Consensus LogP
3.39
Log S (ESOL)
-4.07
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.14
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.85
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
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)
-2.39

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3.5

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