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CAS 866556-99-2 (S)-2-((S)-4-Amino-4-carboxybutanamido)pentanedioic acid trifluoroacetate molecular structure lightbox
CAS RN: 866556-99-2

(S)-2-((S)-4-Amino-4-carboxybutanamido)pentanedioic acid trifluoroacetate

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250702 100mg / 250mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS866556-99-2
  • Purity/Analytical Methods: >99.0%
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866556-99-2 / (2S)-2-[[(4S)-4-amino-4-carboxybutanoyl]amino]pentanedioic acid;2,2,2-trifluoroacetic acid

Standard CAS: 866556-99-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
866556-99-2
Multi CAS
No
Molecular Formula
C12F3H17N2O9
Molecular Weight
390.270000
Exact Mass
390.088615
InChI
InChI=1S/C10H16N2O7.C2HF3O2/c11-5(9(16)17)1-3-7(13)12-6(10(18)19)2-4-8(14)15;3-2(4,5)1(6)7/h5-6H,1-4,11H2,(H,12,13)(H,14,15)(H,16,17)(H,18,19);(H,6,7)/t5-,6-;/m0./s1
InChIKey
TZVUSFCFAIVOEK-GEMLJDPKSA-N

Computed Properties

Structural Parameters

Heavy atom count
26
Fraction Csp3
0.58
Rotatable bonds
9
H-bond acceptors
6
H-bond donors
6
Molar refractivity
74.97
TPSA
204.32

LogP / Solubility

WLOGP
-0.75
MLOGP
-0.64
XLogP3
-0.75
Consensus LogP
-0.71
Log S (ESOL)
-1.19
Class (ESOL)
Soluble
Log S (Ali)
-2.22
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.65
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-5.64

Drug-likeness / Medicinal Chemistry

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

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