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CAS 188918-50-5 (1S,3R)-3-{[(tert-butoxy)carbonyl]amino}-2,2-dimethylcyclobutane-1-carboxylic acid molecular structure lightbox
CAS RN: 188918-50-5

(1S,3R)-3-{[(tert-butoxy)carbonyl]amino}-2,2-dimethylcyclobutane-1-carboxylic acid

  • Product code: SSC-088013
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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: 0.1g, 0.25g, 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 188918-50-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g ≥97% 0 Out of Stock Shanghai Inquiry
0.25g ≥97% 0 Out of Stock Beijing Inquiry
1g ≥97% 0 Out of Stock Shenzhen Inquiry

188918-50-5 / trans-(1S,3R)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutane-1-carboxylic acid

Standard CAS: 188918-50-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
188918-50-5
Multi CAS
No
Molecular Formula
C12H21NO4
Molecular Weight
243.300000
Exact Mass
243.147058
SMILES
CC1([C@H](C[C@H]1NC(=O)OC(C)(C)C)C(=O)O)C
InChI
InChI=1S/C12H21NO4/c1-11(2,3)17-10(16)13-8-6-7(9(14)15)12(8,4)5/h7-8H,6H2,1-5H3,(H,13,16)(H,14,15)/t7-,8-/m1/s1
InChIKey
AOJXKOSBUVHAIA-HTQZYQBOSA-N

Computed Properties

Structural Parameters

Heavy atom count
17
Fraction Csp3
0.83
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
2
Molar refractivity
62.68
TPSA
75.63

LogP / Solubility

WLOGP
2.01
MLOGP
1.77
XLogP3
1.8
Consensus LogP
1.86
Log S (ESOL)
-2.48
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.01
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.15
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.78

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5

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