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CAS 133153-76-1 Propanoic acid, 3-[[(1,1-dimethylethoxy)carbonyl]amino]-2-hydroxy-, methyl molecular structure lightbox
CAS RN: 133153-76-1

Propanoic acid, 3-[[(1,1-dimethylethoxy)carbonyl]amino]-2-hydroxy-, methyl

  • Product code: SSC-039823
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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 133153-76-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Hong Kong Inquiry

133153-76-1 / methyl (2S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

Standard CAS: 133153-76-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
133153-76-1
Multi CAS
No
Molecular Formula
C9H17NO5
Molecular Weight
219.230000
Exact Mass
219.110673
SMILES
CC(C)(C)OC(=O)NC[C@@H](C(=O)OC)O
InChI
InChI=1S/C9H17NO5/c1-9(2,3)15-8(13)10-5-6(11)7(12)14-4/h6,11H,5H2,1-4H3,(H,10,13)/t6-/m0/s1
InChIKey
DQTVOWNRRLNDEY-LURJTMIESA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Fraction Csp3
0.78
Rotatable bonds
3
H-bond acceptors
5
H-bond donors
2
Molar refractivity
52.26
TPSA
84.86

LogP / Solubility

WLOGP
0.04
MLOGP
0.04
XLogP3
0.2
Consensus LogP
0.09
Log S (ESOL)
-1.03
Class (ESOL)
Soluble
Log S (Ali)
-1.39
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.48
Class (SILICOS-IT)
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)
-4.03

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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