[email protected]
CAS 1404514-08-4 (S)-ethyl 2-(2-benzyl-3-(4-nitrophenylsulfonyloxy)propanaMido)acetate molecular structure lightbox
CAS RN: 1404514-08-4

(S)-ethyl 2-(2-benzyl-3-(4-nitrophenylsulfonyloxy)propanaMido)acetate

Product Availability

Choose a grade to view its available package options.

1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251003 100mg Out of stock 8-10 business days Inquiry
  • Product code: SSC-051090
GET A QUOTE
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
  • Available purity: ≥95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
Request Bulk Quote

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 1404514-08-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g ≥95% 0 Out of Stock Beijing Inquiry

1404514-08-4 / ethyl 2-[[(2S)-2-benzyl-3-(4-nitrophenyl)sulfonyloxypropanoyl]amino]acetate

Standard CAS: 1404514-08-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1404514-08-4
Multi CAS
No
Molecular Formula
C20H22N2O8S
Molecular Weight
450.500000
Exact Mass
450.109687
SMILES
CCOC(=O)CNC(=O)[C@@H](CC1=CC=CC=C1)COS(=O)(=O)C2=CC=C(C=C2)[N+](=O)[O-]
InChI
InChI=1S/C20H22N2O8S/c1-2-29-19(23)13-21-20(24)16(12-15-6-4-3-5-7-15)14-30-31(27,28)18-10-8-17(9-11-18)22(25)26/h3-11,16H,2,12-14H2,1H3,(H,21,24)/t16-/m0/s1
InChIKey
NGCLPNLBMCVPDV-INIZCTEOSA-N

Computed Properties

Structural Parameters

Heavy atom count
31
Aromatic heavy atom count
12
Fraction Csp3
0.3
Rotatable bonds
11
H-bond acceptors
8
H-bond donors
1
Molar refractivity
109.51
TPSA
141.91

LogP / Solubility

WLOGP
1.84
MLOGP
1.65
XLogP3
2.6
Consensus LogP
2.03
Log S (ESOL)
-3.35
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.58
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.43
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.16

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
No
Egan
No
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3

Customers Also Viewed

Get In Touch

Contact Us