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CAS 133164-08-6 (2S,3R)-3-((S)-1-(tert-butoxycarbonyl)pyrrolidin-2-yl)-3-methoxy-2-methylpropanoic acid molecular structure lightbox
CAS RN: 133164-08-6

(2S,3R)-3-((S)-1-(tert-butoxycarbonyl)pyrrolidin-2-yl)-3-methoxy-2-methylpropanoic acid

  • Product code: SSC-039827
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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 133164-08-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

133164-08-6 / (2S,3R)-3-methoxy-2-methyl-3-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]propanoic acid

Standard CAS: 133164-08-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
133164-08-6
Multi CAS
No
Molecular Formula
C14H25NO5
Molecular Weight
287.350000
Exact Mass
287.173273
SMILES
C[C@@H]([C@H]([C@@H]1CCCN1C(=O)OC(C)(C)C)OC)C(=O)O
InChI
InChI=1S/C14H25NO5/c1-9(12(16)17)11(19-5)10-7-6-8-15(10)13(18)20-14(2,3)4/h9-11H,6-8H2,1-5H3,(H,16,17)/t9-,10-,11+/m0/s1
InChIKey
LNEHHTWYEBGHBY-GARJFASQSA-N

Computed Properties

Structural Parameters

Heavy atom count
20
Fraction Csp3
0.86
Rotatable bonds
4
H-bond acceptors
4
H-bond donors
1
Molar refractivity
73.56
TPSA
76.07

LogP / Solubility

WLOGP
2.12
MLOGP
1.88
XLogP3
1.7
Consensus LogP
1.9
Log S (ESOL)
-2.69
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.45
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.77
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
Yes
CYP3A4 inhibitor
No
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
Yes
Synthetic Accessibility
3

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