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CAS 161479-50-1 L-Isoleucine, N-[(1,1-dimethylethoxy)carbonyl]-3-methyl- (9CI) molecular structure lightbox
CAS RN: 161479-50-1

L-Isoleucine, N-[(1,1-dimethylethoxy)carbonyl]-3-methyl- (9CI)

Product Availability

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260623 100mg / 250mg / 1g Out of stock 8-10 business days Inquiry
  • Product code: SSC-069132
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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 161479-50-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g >95% 0 Out of Stock Hong Kong Inquiry

161479-50-1 / (2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid

Standard CAS: 161479-50-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
161479-50-1
Multi CAS
No
Molecular Formula
C12H23NO4
Molecular Weight
245.320000
Exact Mass
245.162708
SMILES
CCC(C)(C)[C@@H](C(=O)O)NC(=O)OC(C)(C)C
InChI
InChI=1S/C12H23NO4/c1-7-12(5,6)8(9(14)15)13-10(16)17-11(2,3)4/h8H,7H2,1-6H3,(H,13,16)(H,14,15)/t8-/m1/s1
InChIKey
WZKPSAWKRJWANR-MRVPVSSYSA-N

Computed Properties

Structural Parameters

Heavy atom count
17
Fraction Csp3
0.83
Rotatable bonds
4
H-bond acceptors
3
H-bond donors
2
Molar refractivity
64.87
TPSA
75.63

LogP / Solubility

WLOGP
2.4
MLOGP
2.12
XLogP3
2.6
Consensus LogP
2.37
Log S (ESOL)
-2.61
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.3
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.73
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)
-2.51

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2

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