CAS RN: 103854-27-9
DL-3,5-Dimethylphenylalanine
Product Availability
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4 package records4 with current stock1 grade group
- Product code: starshine_CAS103854-27-9
- Purity/Analytical Methods: >99.0%
103854-27-9 / 2-amino-3-(3,5-dimethylphenyl)propanoic acid
2-amino-3-(3,5-dimethylphenyl)propanoic acid | Dl-3,5-dimethylphenylalanine | 3,5-Dimethyl-DL-Phenylalanine
Basic Information
CAS
103854-27-9
Multi CAS
Yes
Molecular Formula
C11H15NO2
Molecular Weight
193.240000
Exact Mass
193.110279
SMILES
CC1=CC(=CC(=C1)CC(C(=O)O)N)C
InChI
InChI=1S/C11H15NO2/c1-7-3-8(2)5-9(4-7)6-10(12)11(13)14/h3-5,10H,6,12H2,1-2H3,(H,13,14)
InChIKey
BJEFUMBSVAPULZ-UHFFFAOYSA-N
Synonyms
2-amino-3-(3,5-dimethylphenyl)propanoic acid
Dl-3,5-dimethylphenylalanine
3,5-Dimethyl-DL-Phenylalanine
3,5-dimethylphenylalanine
MFCD05227964
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.36
Rotatable bonds
3
H-bond acceptors
2
H-bond donors
2
Molar refractivity
55.23
TPSA
63.32
LogP / Solubility
WLOGP
1.26
MLOGP
1.11
XLogP3
-0.8
Consensus LogP
0.52
Log S (ESOL)
-1.95
Class (ESOL)
Soluble
Log S (Ali)
-2.05
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.32
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.01
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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