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CAS 13115-71-4 Glycyl-L-glutamine monohydrate molecular structure lightbox
CAS RN: 13115-71-4

Glycyl-L-glutamine monohydrate

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7 package records6 with current stock2 grade groups
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  • Product code: starshine_CAS13115-71-4
  • Purity/Analytical Methods: >99.0%
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13115-71-4 / (2S)-5-amino-2-[(2-aminoacetyl)amino]-5-oxopentanoic acid

Standard CAS: 13115-71-4 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
13115-71-4
Multi CAS
No
Molecular Formula
C7H13N3O4
Molecular Weight
203.200000
Exact Mass
203.090606
SMILES
C(CC(=O)N)[C@@H](C(=O)O)NC(=O)CN
InChI
InChI=1S/C7H13N3O4/c8-3-6(12)10-4(7(13)14)1-2-5(9)11/h4H,1-3,8H2,(H2,9,11)(H,10,12)(H,13,14)/t4-/m0/s1
InChIKey
PNMUAGGSDZXTHX-BYPYZUCNSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Fraction Csp3
0.57
Rotatable bonds
6
H-bond acceptors
4
H-bond donors
4
Molar refractivity
47.05
TPSA
135.51

LogP / Solubility

WLOGP
-2.22
MLOGP
-1.95
XLogP3
-4.6
Consensus LogP
-2.92
Log S (ESOL)
0.69
Class (ESOL)
Highly soluble
Log S (Ali)
0.38
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
0.14
Class (SILICOS-IT)
Highly soluble

ADME

GI absorption
Low
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)
-5.54

Drug-likeness / Medicinal Chemistry

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

Safety & Transport

GHS Hazard Statements
Not Classified Reported as not meeting GHS hazard criteria by 2 of 2 companies. For more detailed information, please visit ECHA C&L website.

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