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CAS 82717-96-2 N-[(S)-1-Ethoxycarbonyl-3-phenylpropyl]-L-alanine molecular structure lightbox
CAS RN: 82717-96-2

N-[(S)-1-Ethoxycarbonyl-3-phenylpropyl]-L-alanine

  • Product code: SSC-190785
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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, 10g, 25g, 100g
  • Available purity: ≥98%
  • 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 82717-96-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥98% 0 Out of Stock Shanghai Inquiry
10g ≥98% 0 Out of Stock Beijing Inquiry
25g ≥98% 0 Out of Stock Beijing Inquiry
100g ≥98% 0 Out of Stock Shenzhen Inquiry

82717-96-2 / 2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoic acid

Standard CAS: 82717-96-2 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
82717-96-2
Multi CAS
Yes
Molecular Formula
C15H21NO4
Molecular Weight
279.330000
Exact Mass
279.147058
InChI
InChI=1S/C15H21NO4/c1-3-20-15(19)13(16-11(2)14(17)18)10-9-12-7-5-4-6-8-12/h4-8,11,13,16H,3,9-10H2,1-2H3,(H,17,18)
InChIKey
CEIWXEQZZZHLDM-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
20
Aromatic heavy atom count
6
Fraction Csp3
0.47
Rotatable bonds
8
H-bond acceptors
4
H-bond donors
2
Molar refractivity
75.42
TPSA
75.63

LogP / Solubility

WLOGP
1.61
MLOGP
1.43
XLogP3
0.1
Consensus LogP
1.05
Log S (ESOL)
-2.28
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.02
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.77
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.28

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5

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