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CAS 184901-82-4 ALA-ALA-PHE-CHLOROMETHYLKETONE TFA molecular structure lightbox
CAS RN: 184901-82-4

ALA-ALA-PHE-CHLOROMETHYLKETONE TFA

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260322 10mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS184901-82-4
  • Purity/Analytical Methods: >99.0%
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184901-82-4 / (2S)-2-amino-N-[(2S)-1-[[(2S)-4-chloro-3-oxo-1-phenylbutan-2-yl]amino]-1-oxopropan-2-yl]propanamide;2,2,2-trifluoroacetic acid

Standard CAS: 184901-82-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
184901-82-4
Multi CAS
No
Molecular Formula
C18H23ClF3N3O5
Molecular Weight
453.800000
Exact Mass
453.127833
SMILES
C[C@@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)CCl)N.C(=O)(C(F)(F)F)O
InChI
InChI=1S/C16H22ClN3O3.C2HF3O2/c1-10(18)15(22)19-11(2)16(23)20-13(14(21)9-17)8-12-6-4-3-5-7-12;3-2(4,5)1(6)7/h3-7,10-11,13H,8-9,18H2,1-2H3,(H,19,22)(H,20,23);(H,6,7)/t10-,11-,13-;/m0./s1
InChIKey
ZFZXFWAYCYJFIZ-SQRKDXEHSA-N

Computed Properties

Structural Parameters

Heavy atom count
30
Aromatic heavy atom count
6
Fraction Csp3
0.44
Rotatable bonds
8
H-bond acceptors
5
H-bond donors
4
Molar refractivity
102.75
TPSA
138.59

LogP / Solubility

WLOGP
1.01
MLOGP
0.92
XLogP3
1.01
Consensus LogP
0.98
Log S (ESOL)
-2.91
Class (ESOL)
Moderately soluble
Log S (Ali)
-4.01
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.41
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.77

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
No
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
4

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