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CAS 135414-03-8 2-TERT-BUTOXYCARBONYLAMINO-3-(4-CYANO-PHENYL)-PROPIONIC ACID molecular structure lightbox
CAS RN: 135414-03-8

2-TERT-BUTOXYCARBONYLAMINO-3-(4-CYANO-PHENYL)-PROPIONIC ACID

  • Product code: SSC-043722
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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 135414-03-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

135414-03-8 / 3-(4-cyanophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

Standard CAS: 135414-03-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
135414-03-8
Multi CAS
No
Molecular Formula
C15H18N2O4
Molecular Weight
290.310000
Exact Mass
290.126657
SMILES
CC(C)(C)OC(=O)NC(CC1=CC=C(C=C1)C#N)C(=O)O
InChI
InChI=1S/C15H18N2O4/c1-15(2,3)21-14(20)17-12(13(18)19)8-10-4-6-11(9-16)7-5-10/h4-7,12H,8H2,1-3H3,(H,17,20)(H,18,19)
InChIKey
RMBLTLXJGNILPG-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
21
Aromatic heavy atom count
6
Fraction Csp3
0.4
Rotatable bonds
4
H-bond acceptors
4
H-bond donors
2
Molar refractivity
75.65
TPSA
99.42

LogP / Solubility

WLOGP
2.08
MLOGP
1.84
XLogP3
1.5
Consensus LogP
1.81
Log S (ESOL)
-2.9
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.44
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.75
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.02

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
3

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