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CAS 2349429-68-9 (S,R,S)-AHPC-Me TFA molecular structure lightbox
CAS RN: 2349429-68-9

(S,R,S)-AHPC-Me TFA

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260519 50mg / 100mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS2349429-68-9
  • Purity/Analytical Methods: >99.0%
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2349429-68-9 / (2S,4R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid

Standard CAS: 2349429-68-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2349429-68-9
Multi CAS
No
Molecular Formula
C25H33F3N4O5S
Molecular Weight
558.600000
Exact Mass
558.212376
SMILES
CC1=C(SC=N1)C2=CC=C(C=C2)[C@H](C)NC(=O)[C@@H]3C[C@H](CN3C(=O)[C@H](C(C)(C)C)N)O.C(=O)(C(F)(F)F)O
InChI
InChI=1S/C23H32N4O3S.C2HF3O2/c1-13(15-6-8-16(9-7-15)19-14(2)25-12-31-19)26-21(29)18-10-17(28)11-27(18)22(30)20(24)23(3,4)5;3-2(4,5)1(6)7/h6-9,12-13,17-18,20,28H,10-11,24H2,1-5H3,(H,26,29);(H,6,7)/t13-,17+,18-,20+;/m0./s1
InChIKey
OTDPXXFYWRGIIQ-QDVBFIRISA-N

Computed Properties

Structural Parameters

Heavy atom count
38
Aromatic heavy atom count
11
Fraction Csp3
0.52
Rotatable bonds
5
H-bond acceptors
7
H-bond donors
4
Molar refractivity
136.09
TPSA
145.85

LogP / Solubility

WLOGP
3.26
MLOGP
2.92
XLogP3
3.26
Consensus LogP
3.15
Log S (ESOL)
-5.24
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.5
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.6
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.81

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
6

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