CAS RN: 108321-84-2
H-PHE-AMC TFA
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Inquiry |
|---|---|---|---|
| Batchno.20250514 | 250mg | Out of stock | Inquiry |
- Product code: starshine_CAS108321-84-2
- Purity/Analytical Methods: >99.0%
108321-84-2 / (2S)-2-amino-N-(4-methyl-2-oxochromen-7-yl)-3-phenylpropanamide;2,2,2-trifluoroacetic acid
L-Phenylalanine 7-amido-4-methylcoumarin trifluoroacetate salt | (S)-2-Amino-N-(4-methyl-2-oxo-2H-chromen-7-yl)-3-phenylpropanamide 2,2,2-trifluoroacetate | MFCD00167024
Basic Information
CAS
108321-84-2
Multi CAS
Yes
Molecular Formula
C21H19F3N2O5
Molecular Weight
436.400000
Exact Mass
436.124606
SMILES
CC1=CC(=O)OC2=C1C=CC(=C2)NC(=O)[C@H](CC3=CC=CC=C3)N.C(=O)(C(F)(F)F)O
InChI
InChI=1S/C19H18N2O3.C2HF3O2/c1-12-9-18(22)24-17-11-14(7-8-15(12)17)21-19(23)16(20)10-13-5-3-2-4-6-13;3-2(4,5)1(6)7/h2-9,11,16H,10,20H2,1H3,(H,21,23);(H,6,7)/t16-;/m0./s1
InChIKey
TWTCFDQXNADDLQ-NTISSMGPSA-N
Synonyms
L-Phenylalanine 7-amido-4-methylcoumarin trifluoroacetate salt
(S)-2-Amino-N-(4-methyl-2-oxo-2H-chromen-7-yl)-3-phenylpropanamide 2,2,2-trifluoroacetate
MFCD00167024
L-Phenylalanine 7-amido-4-methylcoumarin, trifluoroacetate salt
(2S)-2-amino-N-(4-methyl-2-oxochromen-7-yl)-3-phenylpropanamide;2,2,2-trifluoroacetic acid
Computed Properties
Structural Parameters
Heavy atom count
31
Aromatic heavy atom count
16
Fraction Csp3
0.19
Rotatable bonds
4
H-bond acceptors
5
H-bond donors
3
Molar refractivity
107.66
TPSA
122.63
LogP / Solubility
WLOGP
3.24
MLOGP
2.88
XLogP3
3.24
Consensus LogP
3.12
Log S (ESOL)
-4.71
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.48
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.67
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.08
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3
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