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CAS 88224-03-7 L-LEUCINE ALLYL ESTER P-TOLUENESULFONATE SALT molecular structure lightbox
CAS RN: 88224-03-7

L-LEUCINE ALLYL ESTER P-TOLUENESULFONATE SALT

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260609 1g Out of stock 15 business days Inquiry
  • Product code: starshine_CAS88224-03-7
  • Purity/Analytical Methods: >99.0%
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88224-03-7 / 4-methylbenzenesulfonic acid;prop-2-enyl (2S)-2-amino-4-methylpentanoate

Standard CAS: 88224-03-7 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
88224-03-7
Multi CAS
Yes
Molecular Formula
C16H25NO5S
Molecular Weight
343.400000
Exact Mass
343.145344
InChI
InChI=1S/C9H17NO2.C7H8O3S/c1-4-5-12-9(11)8(10)6-7(2)3;1-6-2-4-7(5-3-6)11(8,9)10/h4,7-8H,1,5-6,10H2,2-3H3;2-5H,1H3,(H,8,9,10)/t8-;/m0./s1
InChIKey
VIDHIGJZWRNZDG-QRPNPIFTSA-N

Computed Properties

Structural Parameters

Heavy atom count
23
Aromatic heavy atom count
6
Fraction Csp3
0.44
Rotatable bonds
6
H-bond acceptors
5
H-bond donors
2
Molar refractivity
89.58
TPSA
106.69

LogP / Solubility

WLOGP
2.33
MLOGP
2.07
XLogP3
2.33
Consensus LogP
2.24
Log S (ESOL)
-3.23
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.06
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.55
Class (SILICOS-IT)
Slightly 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)
-3.16

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
3

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