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CAS 13211-31-9 tert-Butyl L-valinate molecular structure lightbox
CAS RN: 13211-31-9

tert-Butyl L-valinate

Product Availability

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20260122 1g / 5g / 25g / 100g Confirm by inquiry Shanghai 5-7 business days Inquiry
  • Product code: SSC-039128
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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: 5g
  • 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 13211-31-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Shanghai Inquiry

13211-31-9 / tert-butyl (2S)-2-amino-3-methylbutanoate

Standard CAS: 13211-31-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
13211-31-9
Multi CAS
No
Molecular Formula
C9H19NO2
Molecular Weight
173.250000
Exact Mass
173.141579
SMILES
CC(C)[C@@H](C(=O)OC(C)(C)C)N
InChI
InChI=1S/C9H19NO2/c1-6(2)7(10)8(11)12-9(3,4)5/h6-7H,10H2,1-5H3/t7-/m0/s1
InChIKey
RJBVJBGFJIHJSZ-ZETCQYMHSA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Fraction Csp3
0.89
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
48.66
TPSA
52.32

LogP / Solubility

WLOGP
1.31
MLOGP
1.15
XLogP3
1.6
Consensus LogP
1.35
Log S (ESOL)
-1.61
Class (ESOL)
Soluble
Log S (Ali)
-1.93
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.11
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
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.85

Drug-likeness / Medicinal Chemistry

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

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