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CAS 68728-47-2 Amoxicillin Related Compound D (50 mg) ((4S)-2-{[(R)-2-amino-2-(4-hydroxyphenyl)acetamido](carboxy)methyl}-5,5-dimethylthiazolidine-4-carboxylic acid, monosodium salt) molecular structure lightbox
CAS RN: 68728-47-2

Amoxicillin Related Compound D (50 mg) ((4S)-2-{[(R)-2-amino-2-(4-hydroxyphenyl)acetamido](carboxy)methyl}-5,5-dimethylthiazolidine-4-carboxylic acid, monosodium salt)

  • Product code: SSC-178416
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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: 0.1g
  • 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 68728-47-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g ≥95% 0 Out of Stock Shanghai Inquiry

68728-47-2 / sodium (4S)-2-[[[(2R)-2-amino-2-(4-hydroxyphenyl)acetyl]amino]-carboxymethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylate

Standard CAS: 68728-47-2 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
68728-47-2
Multi CAS
Yes
Molecular Formula
C16H20N3NAO6S
Molecular Weight
405.400000
Exact Mass
405.097051
InChI
InChI=1S/C16H21N3O6S.Na/c1-16(2)11(15(24)25)19-13(26-16)10(14(22)23)18-12(21)9(17)7-3-5-8(20)6-4-7;/h3-6,9-11,13,19-20H,17H2,1-2H3,(H,18,21)(H,22,23)(H,24,25);/q;+1/p-1
InChIKey
OWFQIGGKWCUTRP-UHFFFAOYSA-M

Computed Properties

Structural Parameters

Heavy atom count
27
Aromatic heavy atom count
6
Fraction Csp3
0.44
Rotatable bonds
6
H-bond acceptors
8
H-bond donors
5
Molar refractivity
91.99
TPSA
164.81

LogP / Solubility

WLOGP
-4.47
MLOGP
-3.91
XLogP3
-4.47
Consensus LogP
-4.28
Log S (ESOL)
0.7
Class (ESOL)
Highly soluble
Log S (Ali)
0.35
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
0.7
Class (SILICOS-IT)
Highly soluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-8.37

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
4.5

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