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CAS 258351-86-9 2-TERT-BUTOXYCARBONYLAMINO-4-HYDROXY-BUTYRIC ACID METHYL ESTER molecular structure lightbox
CAS RN: 258351-86-9

2-TERT-BUTOXYCARBONYLAMINO-4-HYDROXY-BUTYRIC ACID METHYL ESTER

  • Product code: SSC-122451
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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 258351-86-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

258351-86-9 / methyl 4-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate

Standard CAS: 258351-86-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
258351-86-9
Multi CAS
No
Molecular Formula
C10H19NO5
Molecular Weight
233.260000
Exact Mass
233.126323
SMILES
CC(C)(C)OC(=O)NC(CCO)C(=O)OC
InChI
InChI=1S/C10H19NO5/c1-10(2,3)16-9(14)11-7(5-6-12)8(13)15-4/h7,12H,5-6H2,1-4H3,(H,11,14)/t7-/m1/s1
InChIKey
IWNVPOPPBRMFNG-SSDOTTSWSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Fraction Csp3
0.8
Rotatable bonds
4
H-bond acceptors
5
H-bond donors
2
Molar refractivity
56.88
TPSA
84.86

LogP / Solubility

WLOGP
0.44
MLOGP
0.39
XLogP3
0.6
Consensus LogP
0.48
Log S (ESOL)
-1.3
Class (ESOL)
Soluble
Log S (Ali)
-1.79
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.02
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.83

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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