CAS RN: 17343-03-2

GLYCYL-D-ASPARTIC ACID

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  • Product code: starshine_CAS17343-03-2
  • Purity/Analytical Methods: >99.0%
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17343-03-2 / (2R)-2-[(2-aminoacetyl)amino]butanedioic acid

Standard CAS: 17343-03-2 Multi CAS: No

Basic Information

CAS
17343-03-2
Multi CAS
No
Molecular Formula
C6H10N2O5
Molecular Weight
190.150000
Exact Mass
190.058971
SMILES
C([C@H](C(=O)O)NC(=O)CN)C(=O)O
InChI
InChI=1S/C6H10N2O5/c7-2-4(9)8-3(6(12)13)1-5(10)11/h3H,1-2,7H2,(H,8,9)(H,10,11)(H,12,13)
InChIKey
SCCPDJAQCXWPTF-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Fraction Csp3
0.5
Rotatable bonds
5
H-bond acceptors
4
H-bond donors
4
Molar refractivity
40.87
TPSA
129.72

LogP / Solubility

WLOGP
-2.01
MLOGP
-1.77
XLogP3
-4.5
Consensus LogP
-2.76
Log S (ESOL)
0.58
Class (ESOL)
Highly soluble
Log S (Ali)
0.33
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
0.17
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)
-5.31

Drug-likeness / Medicinal Chemistry

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

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