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CAS 17360-25-7 3-METHYL-2-(TOLUENE-4-SULFONYLAMINO)-BUTYRIC ACID molecular structure lightbox
CAS RN: 17360-25-7

3-METHYL-2-(TOLUENE-4-SULFONYLAMINO)-BUTYRIC ACID

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250517 250mg / 1g / 5g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS17360-25-7
  • Purity/Analytical Methods: >99.0%
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17360-25-7 / (2S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanoic acid

Standard CAS: 17360-25-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
17360-25-7
Multi CAS
No
Molecular Formula
C12H17NO4S
Molecular Weight
271.330000
Exact Mass
271.087829
SMILES
CC1=CC=C(C=C1)S(=O)(=O)N[C@@H](C(C)C)C(=O)O
InChI
InChI=1S/C12H17NO4S/c1-8(2)11(12(14)15)13-18(16,17)10-6-4-9(3)5-7-10/h4-8,11,13H,1-3H3,(H,14,15)/t11-/m0/s1
InChIKey
ZYFUNXTYNIYYJI-NSHDSACASA-N

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
6
Fraction Csp3
0.42
Rotatable bonds
5
H-bond acceptors
3
H-bond donors
2
Molar refractivity
67.76
TPSA
83.47

LogP / Solubility

WLOGP
1.38
MLOGP
1.23
XLogP3
2.2
Consensus LogP
1.6
Log S (ESOL)
-2.31
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.78
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.17
Class (SILICOS-IT)
Poorly 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)
-3.39

Drug-likeness / Medicinal Chemistry

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

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