CAS RN: 1999-42-4
DL-Alanyl-DL-leucine
Product Availability
Choose a grade to view its available package options.
4 package records4 with current stock1 grade group
- Product code: ICTA0185
- Purity/Analytical Methods: >95.0%(T)(HPLC)
1999-42-4 / 2-(2-aminopropanoylamino)-4-methylpentanoic acid
Basic Information
CAS
1999-42-4
Multi CAS
No
Molecular Formula
C9H18N2O3
Molecular Weight
202.250000
Exact Mass
202.131742
SMILES
CC(C)CC(C(=O)O)NC(=O)C(C)N
InChI
InChI=1S/C9H18N2O3/c1-5(2)4-7(9(13)14)11-8(12)6(3)10/h5-7H,4,10H2,1-3H3,(H,11,12)(H,13,14)
InChIKey
RDIKFPRVLJLMER-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Fraction Csp3
0.78
Rotatable bonds
5
H-bond acceptors
3
H-bond donors
3
Molar refractivity
52.67
TPSA
92.42
LogP / Solubility
WLOGP
-0.05
MLOGP
-0.04
XLogP3
-2.8
Consensus LogP
-0.96
Log S (ESOL)
-0.73
Class (ESOL)
Very soluble
Log S (Ali)
-1.18
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.53
Class (SILICOS-IT)
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)
-3.99
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5
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