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CAS 269396-53-4 (R)-3-((tert-Butoxycarbonyl)amino)-4-(2,4-dichlorophenyl)butanoic acid molecular structure lightbox
CAS RN: 269396-53-4

(R)-3-((tert-Butoxycarbonyl)amino)-4-(2,4-dichlorophenyl)butanoic acid

Product Availability

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260428 250mg / 1g / 5g Out of stock 5-7 business days Inquiry
  • Product code: SSC-125357
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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: ＞97%
  • 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 269396-53-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Shanghai Inquiry

269396-53-4 / (3S)-4-(2,4-dichlorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid

Standard CAS: 269396-53-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
269396-53-4
Multi CAS
No
Molecular Formula
C15H19Cl2NO4
Molecular Weight
348.200000
Exact Mass
347.069114
SMILES
CC(C)(C)OC(=O)N[C@@H](CC1=C(C=C(C=C1)Cl)Cl)CC(=O)O
InChI
InChI=1S/C15H19Cl2NO4/c1-15(2,3)22-14(21)18-11(8-13(19)20)6-9-4-5-10(16)7-12(9)17/h4-5,7,11H,6,8H2,1-3H3,(H,18,21)(H,19,20)/t11-/m0/s1
InChIKey
HGGWEUIYPYFHNX-NSHDSACASA-N

Computed Properties

Structural Parameters

Heavy atom count
22
Aromatic heavy atom count
6
Fraction Csp3
0.47
Rotatable bonds
5
H-bond acceptors
3
H-bond donors
2
Molar refractivity
85.58
TPSA
75.63

LogP / Solubility

WLOGP
3.9
MLOGP
3.45
XLogP3
3.7
Consensus LogP
3.68
Log S (ESOL)
-4.33
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.23
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.76
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.07

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3

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