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CAS 400888-22-4 (R)-2-(1-(tert-butoxycarbonyl)piperidin-4-yl)-2-(benzyloxycarbonyl)acetic acid molecular structure lightbox
CAS RN: 400888-22-4

(R)-2-(1-(tert-butoxycarbonyl)piperidin-4-yl)-2-(benzyloxycarbonyl)acetic acid

  • Product code: SSC-148050
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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 400888-22-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

400888-22-4 / 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-2-(phenylmethoxycarbonylamino)acetic acid

Standard CAS: 400888-22-4 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
400888-22-4
Multi CAS
Yes
Molecular Formula
C20H28N2O6
Molecular Weight
392.400000
Exact Mass
392.194737
InChI
InChI=1S/C20H28N2O6/c1-20(2,3)28-19(26)22-11-9-15(10-12-22)16(17(23)24)21-18(25)27-13-14-7-5-4-6-8-14/h4-8,15-16H,9-13H2,1-3H3,(H,21,25)(H,23,24)
InChIKey
LTGIYUMMUXQXRU-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
28
Aromatic heavy atom count
6
Fraction Csp3
0.55
Rotatable bonds
5
H-bond acceptors
5
H-bond donors
2
Molar refractivity
101.72
TPSA
105.17

LogP / Solubility

WLOGP
3.01
MLOGP
2.67
XLogP3
2.7
Consensus LogP
2.79
Log S (ESOL)
-4
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.95
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.31
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)
-2.97

Drug-likeness / Medicinal Chemistry

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

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