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CAS 219297-12-8 BOC-(R)-3-AMINO-4-(4-NITRO-PHENYL)-BUTYRIC ACID molecular structure lightbox
CAS RN: 219297-12-8

BOC-(R)-3-AMINO-4-(4-NITRO-PHENYL)-BUTYRIC ACID

Product Availability

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20250314 50mg / 250mg / 1g Confirm by inquiry Shanghai 8-10 business days Inquiry
  • Product code: SSC-105503
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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: 0.25g, 1g, 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 219297-12-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g ＞95% 0 Out of Stock Beijing Inquiry
1g ＞95% 0 Out of Stock Beijing Inquiry
5g ＞95% 0 Out of Stock Shanghai Inquiry

219297-12-8 / (3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(4-nitrophenyl)butanoic acid

Standard CAS: 219297-12-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
219297-12-8
Multi CAS
No
Molecular Formula
C15H20N2O6
Molecular Weight
324.330000
Exact Mass
324.132136
SMILES
CC(C)(C)OC(=O)N[C@H](CC1=CC=C(C=C1)[N+](=O)[O-])CC(=O)O
InChI
InChI=1S/C15H20N2O6/c1-15(2,3)23-14(20)16-11(9-13(18)19)8-10-4-6-12(7-5-10)17(21)22/h4-7,11H,8-9H2,1-3H3,(H,16,20)(H,18,19)/t11-/m1/s1
InChIKey
HTDDLFNQWIQXQX-LLVKDONJSA-N

Computed Properties

Structural Parameters

Heavy atom count
23
Aromatic heavy atom count
6
Fraction Csp3
0.47
Rotatable bonds
6
H-bond acceptors
5
H-bond donors
2
Molar refractivity
82.21
TPSA
118.77

LogP / Solubility

WLOGP
2.51
MLOGP
2.22
XLogP3
2.3
Consensus LogP
2.34
Log S (ESOL)
-3.23
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.03
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.57
Class (SILICOS-IT)
Slightly 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)
-2.92

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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