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CAS 688-57-3 Glycine, N-(carboxymethyl)-N-2-(carboxymethyl)aminoethyl- molecular structure lightbox
CAS RN: 688-57-3

Glycine, N-(carboxymethyl)-N-2-(carboxymethyl)aminoethyl-

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  • Product code: starshine_CAS688-57-3
  • Purity/Analytical Methods: >99.0%
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688-57-3 / 2-[2-[bis(carboxymethyl)amino]ethylamino]acetic acid

Standard CAS: 688-57-3 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
688-57-3
Multi CAS
Yes
Molecular Formula
C8H14N2O6
Molecular Weight
234.210000
Exact Mass
234.085186
InChI
InChI=1S/C8H14N2O6/c11-6(12)3-9-1-2-10(4-7(13)14)5-8(15)16/h9H,1-5H2,(H,11,12)(H,13,14)(H,15,16)
InChIKey
OUDSFQBUEBFSPS-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Fraction Csp3
0.62
Rotatable bonds
9
H-bond acceptors
5
H-bond donors
4
Molar refractivity
52.22
TPSA
127.17

LogP / Solubility

WLOGP
-1.87
MLOGP
-1.64
XLogP3
-5.9
Consensus LogP
-3.14
Log S (ESOL)
0.48
Class (ESOL)
Highly soluble
Log S (Ali)
-0.13
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.71
Class (SILICOS-IT)
Very 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)
-5.48

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
1.5

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