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CAS 17224-90-7 L-Phenylalanine, 4-nitro-N-[(phenylMethoxy)carbonyl]- molecular structure lightbox
CAS RN: 17224-90-7

L-Phenylalanine, 4-nitro-N-[(phenylMethoxy)carbonyl]-

  • Product code: SSC-075734
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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 17224-90-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

17224-90-7 / (2S)-3-(4-nitrophenyl)-2-(phenylmethoxycarbonylamino)propanoic acid

Standard CAS: 17224-90-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
17224-90-7
Multi CAS
No
Molecular Formula
C17H16N2O6
Molecular Weight
344.320000
Exact Mass
344.100836
SMILES
C1=CC=C(C=C1)COC(=O)N[C@@H](CC2=CC=C(C=C2)[N+](=O)[O-])C(=O)O
InChI
InChI=1S/C17H16N2O6/c20-16(21)15(10-12-6-8-14(9-7-12)19(23)24)18-17(22)25-11-13-4-2-1-3-5-13/h1-9,15H,10-11H2,(H,18,22)(H,20,21)/t15-/m0/s1
InChIKey
UORCURAKJUSAHL-HNNXBMFYSA-N

Computed Properties

Structural Parameters

Heavy atom count
25
Aromatic heavy atom count
12
Fraction Csp3
0.18
Rotatable bonds
7
H-bond acceptors
5
H-bond donors
2
Molar refractivity
87.99
TPSA
118.77

LogP / Solubility

WLOGP
2.52
MLOGP
2.23
XLogP3
1.9
Consensus LogP
2.22
Log S (ESOL)
-3.45
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.2
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.83
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.03

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
3

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