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CAS 4668-42-2 1-Methyl N-Benzyloxycarbonyl-L-aspartate molecular structure lightbox
CAS RN: 4668-42-2

1-Methyl N-Benzyloxycarbonyl-L-aspartate

  • Product code: SSC-153942
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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 4668-42-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
25g ≥97% 0 Out of Stock Shanghai Inquiry

4668-42-2 / 4-methoxy-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid

Standard CAS: 4668-42-2 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
4668-42-2
Multi CAS
Yes
Molecular Formula
C13H15NO6
Molecular Weight
281.260000
Exact Mass
281.089937
InChI
InChI=1S/C13H15NO6/c1-19-12(17)10(7-11(15)16)14-13(18)20-8-9-5-3-2-4-6-9/h2-6,10H,7-8H2,1H3,(H,14,18)(H,15,16)
InChIKey
MFFFBNAPQRDRQW-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
20
Aromatic heavy atom count
6
Fraction Csp3
0.31
Rotatable bonds
6
H-bond acceptors
5
H-bond donors
2
Molar refractivity
67.82
TPSA
101.93

LogP / Solubility

WLOGP
0.93
MLOGP
0.83
XLogP3
0.9
Consensus LogP
0.89
Log S (ESOL)
-2
Class (ESOL)
Soluble
Log S (Ali)
-2.54
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.98
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)
-3.78

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2

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