[email protected]
CAS 196394-49-7 METHYL (2S,4R)-1-(TERT-BUTOXYCARBONYL)-4-METHYLPYROGLUTAMATE molecular structure lightbox
CAS RN: 196394-49-7

METHYL (2S,4R)-1-(TERT-BUTOXYCARBONYL)-4-METHYLPYROGLUTAMATE

  • Product code: SSC-092741
GET A QUOTE
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
Request Bulk Quote

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 196394-49-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

196394-49-7 / 1-O-tert-butyl 2-O-methyl (2S,4R)-4-methyl-5-oxopyrrolidine-1,2-dicarboxylate

Standard CAS: 196394-49-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
196394-49-7
Multi CAS
No
Molecular Formula
C12H19NO5
Molecular Weight
257.280000
Exact Mass
257.126323
SMILES
C[C@@H]1C[C@H](N(C1=O)C(=O)OC(C)(C)C)C(=O)OC
InChI
InChI=1S/C12H19NO5/c1-7-6-8(10(15)17-5)13(9(7)14)11(16)18-12(2,3)4/h7-8H,6H2,1-5H3/t7-,8+/m1/s1
InChIKey
YTLCHNBFNGFDSD-SFYZADRCSA-N

Computed Properties

Structural Parameters

Heavy atom count
18
Fraction Csp3
0.75
Rotatable bonds
1
H-bond acceptors
5
Molar refractivity
62.67
TPSA
72.91

LogP / Solubility

WLOGP
1.33
MLOGP
1.18
XLogP3
1.5
Consensus LogP
1.34
Log S (ESOL)
-2.21
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.63
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.56
Class (SILICOS-IT)
Moderately 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)
-3.34

Drug-likeness / Medicinal Chemistry

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

Customers Also Viewed

Get In Touch

Contact Us