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CAS 21957-58-4 (S)-2-(4-Methylphenylsulfonamido)propanoic acid molecular structure lightbox
CAS RN: 21957-58-4

(S)-2-(4-Methylphenylsulfonamido)propanoic acid

Product Availability

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260530 250mg / 1g / 5g / 25g Confirm by inquiry Shanghai, Shandong, Chongqing Inquiry
  • Product code: SSC-105600
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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: 100g
  • 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 21957-58-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
100g ＞97% 0 Out of Stock Shanghai Inquiry

21957-58-4 / (2S)-2-[(4-methylphenyl)sulfonylamino]propanoic acid

Standard CAS: 21957-58-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
21957-58-4
Multi CAS
No
Molecular Formula
C10H13NO4S
Molecular Weight
243.280000
Exact Mass
243.056529
SMILES
CC1=CC=C(C=C1)S(=O)(=O)N[C@@H](C)C(=O)O
InChI
InChI=1S/C10H13NO4S/c1-7-3-5-9(6-4-7)16(14,15)11-8(2)10(12)13/h3-6,8,11H,1-2H3,(H,12,13)/t8-/m0/s1
InChIKey
LQXKHFZRJYXXFA-QMMMGPOBSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.3
Rotatable bonds
4
H-bond acceptors
3
H-bond donors
2
Molar refractivity
58.6
TPSA
83.47

LogP / Solubility

WLOGP
0.75
MLOGP
0.66
XLogP3
1.2
Consensus LogP
0.87
Log S (ESOL)
-1.83
Class (ESOL)
Soluble
Log S (Ali)
-2.09
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.34
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.67

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2

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