[email protected]
CAS 20845-17-4 (S)-Allyl 2-aMinopropanoate 4-Methylbenzenesulfonate molecular structure lightbox
CAS RN: 20845-17-4

(S)-Allyl 2-aMinopropanoate 4-Methylbenzenesulfonate

Product Availability

Choose a grade to view its available package options.

2 package records2 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260304 1g In stock Shanghai Inquiry
Batchno.20251026 250mg In stock Shandong Inquiry
  • Product code: starshine_CAS20845-17-4
  • Purity/Analytical Methods: >99.0%
GET A QUOTE

20845-17-4 / 4-methylbenzenesulfonic acid;prop-2-enyl (2S)-2-aminopropanoate

Standard CAS: 20845-17-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
20845-17-4
Multi CAS
No
Molecular Formula
C13H19NO5S
Molecular Weight
301.360000
Exact Mass
301.098394
SMILES
CC1=CC=C(C=C1)S(=O)(=O)O.C[C@@H](C(=O)OCC=C)N
InChI
InChI=1S/C7H8O3S.C6H11NO2/c1-6-2-4-7(5-3-6)11(8,9)10;1-3-4-9-6(8)5(2)7/h2-5H,1H3,(H,8,9,10);3,5H,1,4,7H2,2H3/t;5-/m.0/s1
InChIKey
PXNUQOZOYKVNEI-ZSCHJXSPSA-N

Computed Properties

Structural Parameters

Heavy atom count
20
Aromatic heavy atom count
6
Fraction Csp3
0.31
Rotatable bonds
4
H-bond acceptors
5
H-bond donors
2
Molar refractivity
75.8
TPSA
106.69

LogP / Solubility

WLOGP
1.3
MLOGP
1.16
XLogP3
1.3
Consensus LogP
1.25
Log S (ESOL)
-2.49
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.97
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.18
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)
-3.63

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2

Customers Also Viewed

Get In Touch

Contact Us