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CAS 70637-28-4 L-Phenylalanine, L-leucyl-, phenylmethyl ester (monotrifluoroacetate) molecular structure lightbox
CAS RN: 70637-28-4

L-Phenylalanine, L-leucyl-, phenylmethyl ester (monotrifluoroacetate)

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260415 100mg / 250mg / 500mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS70637-28-4
  • Purity/Analytical Methods: >99.0%
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70637-28-4 / benzyl (2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-phenylpropanoate;2,2,2-trifluoroacetic acid

Standard CAS: 70637-28-4 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
70637-28-4
Multi CAS
Yes
Molecular Formula
C24F3H29N2O5
Molecular Weight
482.500000
Exact Mass
482.202857
InChI
InChI=1S/C22H28N2O3.C2HF3O2/c1-16(2)13-19(23)21(25)24-20(14-17-9-5-3-6-10-17)22(26)27-15-18-11-7-4-8-12-18;3-2(4,5)1(6)7/h3-12,16,19-20H,13-15,23H2,1-2H3,(H,24,25);(H,6,7)/t19-,20-;/m0./s1
InChIKey
RIZSOQODQYBBID-FKLPMGAJSA-N

Computed Properties

Structural Parameters

Heavy atom count
34
Aromatic heavy atom count
12
Fraction Csp3
0.38
Rotatable bonds
9
H-bond acceptors
5
H-bond donors
3
Molar refractivity
119.44
TPSA
118.72

LogP / Solubility

WLOGP
3.46
MLOGP
3.08
XLogP3
3.46
Consensus LogP
3.33
Log S (ESOL)
-4.68
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.02
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.75
Class (SILICOS-IT)
Insoluble

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)
-3.2

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3.5

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