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CAS 229028-67-5 Alanine, 3-cyano-N-[(1,1-dimethylethoxy)carbonyl]- (9CI) molecular structure lightbox
CAS RN: 229028-67-5

Alanine, 3-cyano-N-[(1,1-dimethylethoxy)carbonyl]- (9CI)

  • Product code: SSC-111473
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Verified Factory Data

Supply Overview & Packaging Options

Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.

  • Pack sizes on record: 0.05g, 0.1g, 0.25g, 1g
  • Available purity: >95%
  • Inventory rows with stock: 4
  • Bulk packaging: confirmed by inquiry
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Available Pack Sizes & Stock

Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 229028-67-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.05g >95% 5 In Stock Hong Kong Inquiry
0.1g >95% 5 In Stock Hong Kong Inquiry
0.25g >95% 5 In Stock Hong Kong Inquiry
1g >95% 5 In Stock Hong Kong Inquiry

229028-67-5 / (2S)-3-cyano-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

Standard CAS: 229028-67-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
229028-67-5
Multi CAS
No
Molecular Formula
C9H14N2O4
Molecular Weight
214.220000
Exact Mass
214.095357
SMILES
CC(C)(C)OC(=O)N[C@@H](CC#N)C(=O)O
InChI
InChI=1S/C9H14N2O4/c1-9(2,3)15-8(14)11-6(4-5-10)7(12)13/h6H,4H2,1-3H3,(H,11,14)(H,12,13)
InChIKey
IVKMLPKBZQTAMQ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Fraction Csp3
0.67
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
2
Molar refractivity
51.02
TPSA
99.42

LogP / Solubility

WLOGP
0.88
MLOGP
0.77
XLogP3
0.2
Consensus LogP
0.62
Log S (ESOL)
-1.52
Class (ESOL)
Soluble
Log S (Ali)
-1.95
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.14
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)
-3.4

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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