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CAS 20845-16-3 H-GLU(OALL)-OALL P-TOSYLATE molecular structure lightbox
CAS RN: 20845-16-3

H-GLU(OALL)-OALL P-TOSYLATE

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251021 25g Out of stock 15 business days Inquiry
  • Product code: starshine_CAS20845-16-3
  • Purity/Analytical Methods: >99.0%
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20845-16-3 / bis(prop-2-enyl) (2S)-2-aminopentanedioate;4-methylbenzenesulfonic acid

Standard CAS: 20845-16-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
20845-16-3
Multi CAS
No
Molecular Formula
C18H25NO7S
Molecular Weight
399.500000
Exact Mass
399.135173
SMILES
CC1=CC=C(C=C1)S(=O)(=O)O.C=CCOC(=O)CC[C@@H](C(=O)OCC=C)N
InChI
InChI=1S/C11H17NO4.C7H8O3S/c1-3-7-15-10(13)6-5-9(12)11(14)16-8-4-2;1-6-2-4-7(5-3-6)11(8,9)10/h3-4,9H,1-2,5-8,12H2;2-5H,1H3,(H,8,9,10)/t9-;/m0./s1
InChIKey
CXIWDQLHGWDUTO-FVGYRXGTSA-N

Computed Properties

Structural Parameters

Heavy atom count
27
Aromatic heavy atom count
6
Fraction Csp3
0.33
Rotatable bonds
9
H-bond acceptors
7
H-bond donors
2
Molar refractivity
100.52
TPSA
132.99

LogP / Solubility

WLOGP
1.79
MLOGP
1.6
XLogP3
1.79
Consensus LogP
1.73
Log S (ESOL)
-3.02
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.13
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.83
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
Low
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)
-3.88

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
No
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3

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