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CAS 13798-75-9 BOC-ASP(OBZL)-OSU molecular structure lightbox
CAS RN: 13798-75-9

BOC-ASP(OBZL)-OSU

  • Product code: SSC-047915
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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 13798-75-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g >95% 0 Out of Stock Shenzhen Inquiry

13798-75-9 / 4-O-benzyl 1-O-(2,5-dioxopyrrolidin-1-yl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate

Standard CAS: 13798-75-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
13798-75-9
Multi CAS
No
Molecular Formula
C20H24N2O8
Molecular Weight
420.400000
Exact Mass
420.153266
SMILES
CC(C)(C)OC(=O)N[C@@H](CC(=O)OCC1=CC=CC=C1)C(=O)ON2C(=O)CCC2=O
InChI
InChI=1S/C20H24N2O8/c1-20(2,3)29-19(27)21-14(18(26)30-22-15(23)9-10-16(22)24)11-17(25)28-12-13-7-5-4-6-8-13/h4-8,14H,9-12H2,1-3H3,(H,21,27)/t14-/m0/s1
InChIKey
KEULITJLZYZYPU-AWEZNQCLSA-N

Computed Properties

Structural Parameters

Heavy atom count
30
Aromatic heavy atom count
6
Fraction Csp3
0.45
Rotatable bonds
7
H-bond acceptors
8
H-bond donors
1
Molar refractivity
101.19
TPSA
128.31

LogP / Solubility

WLOGP
1.62
MLOGP
1.45
XLogP3
1.3
Consensus LogP
1.46
Log S (ESOL)
-3.15
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.18
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.58
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
No
Log Kp (skin permeation)
-4.13

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3

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