CAS RN: 6094-36-6
N-Benzoyl-L-glutamic Acid
Product Availability
Choose a grade to view its available package options.
4 package records4 with current stock2 grade groups
- Product code: ICTB0202
- Purity/Analytical Methods: >98.0%(T)(HPLC)
6094-36-6 / 2-benzamidopentanedioic acid
Basic Information
CAS
6094-36-6
Multi CAS
Yes
Molecular Formula
C12H13NO5
Molecular Weight
251.230000
Exact Mass
251.079373
InChI
InChI=1S/C12H13NO5/c14-10(15)7-6-9(12(17)18)13-11(16)8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,13,16)(H,14,15)(H,17,18)
InChIKey
LPJXPACOXRZCCP-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
18
Aromatic heavy atom count
6
Fraction Csp3
0.25
Rotatable bonds
6
H-bond acceptors
3
H-bond donors
3
Molar refractivity
62.2
TPSA
103.7
LogP / Solubility
WLOGP
0.73
MLOGP
0.65
XLogP3
0.7
Consensus LogP
0.69
Log S (ESOL)
-1.71
Class (ESOL)
Soluble
Log S (Ali)
-2.15
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.62
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)
-3.73
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2
