CAS RN: 13347-77-8
Z-GLY-GLY-LEU-OH
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2 package records2 with current stock1 grade group
- Product code: starshine_CAS13347-77-8
- Purity/Analytical Methods: >99.0%
13347-77-8 / 4-methyl-2-[[2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]acetyl]amino]pentanoic acid
Basic Information
CAS
13347-77-8
Multi CAS
No
Molecular Formula
C18H25N3O6
Molecular Weight
379.400000
Exact Mass
379.174336
SMILES
CC(C)CC(C(=O)O)NC(=O)CNC(=O)CNC(=O)OCC1=CC=CC=C1
InChI
InChI=1S/C18H25N3O6/c1-12(2)8-14(17(24)25)21-16(23)10-19-15(22)9-20-18(26)27-11-13-6-4-3-5-7-13/h3-7,12,14H,8-11H2,1-2H3,(H,19,22)(H,20,26)(H,21,23)(H,24,25)
InChIKey
BXYXLQLWQBOEDJ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
27
Aromatic heavy atom count
6
Fraction Csp3
0.44
Rotatable bonds
10
H-bond acceptors
5
H-bond donors
4
Molar refractivity
96.66
TPSA
133.83
LogP / Solubility
WLOGP
0.64
MLOGP
0.59
XLogP3
1.4
Consensus LogP
0.88
Log S (ESOL)
-2.1
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.14
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.86
Class (SILICOS-IT)
Poorly 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)
-4.58
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
No
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3
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