CAS RN: 91216-95-4

L-γ-GlutaMyl-(S)-Allyl-Cysteine

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  • Product code: starshine_CAS91216-95-4
  • Purity/Analytical Methods: >99.0%
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91216-95-4 / 2-amino-5-[(1-carboxy-2-prop-2-enylsulfanylethyl)amino]-5-oxopentanoic acid

Standard CAS: 91216-95-4 Multi CAS: Yes

Basic Information

CAS
91216-95-4
Multi CAS
Yes
Molecular Formula
C11H18N2O5S
Molecular Weight
290.340000
Exact Mass
290.093643
InChI
InChI=1S/C11H18N2O5S/c1-2-5-19-6-8(11(17)18)13-9(14)4-3-7(12)10(15)16/h2,7-8H,1,3-6,12H2,(H,13,14)(H,15,16)(H,17,18)/t7-,8-/m0/s1
InChIKey
FUTHBNRZCFKVQZ-YUMQZZPRSA-N

Physical Properties

Melting Point
156 - 158.5 °C
Physical Description
Solid
State
Solid

Computed Properties

Structural Parameters

Heavy atom count
19
Fraction Csp3
0.55
Rotatable bonds
10
H-bond acceptors
5
H-bond donors
4
Molar refractivity
71.93
TPSA
129.72

LogP / Solubility

WLOGP
-0.33
MLOGP
-0.28
XLogP3
-2.8
Consensus LogP
-1.14
Log S (ESOL)
-0.77
Class (ESOL)
Very soluble
Log S (Ali)
-1.7
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.47
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)
-4.73

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5

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