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CAS 76615-36-6 L-Ala-L-Val-OH Trifluoroacetate molecular structure lightbox
CAS RN: 76615-36-6

L-Ala-L-Val-OH Trifluoroacetate

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250128 100mg / 250mg / 1g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS76615-36-6
  • Purity/Analytical Methods: >99.0%
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76615-36-6 / (2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoic acid;2,2,2-trifluoroacetic acid

Standard CAS: 76615-36-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
76615-36-6
Multi CAS
No
Molecular Formula
C10F3H17N2O5
Molecular Weight
302.250000
Exact Mass
302.108956
InChI
InChI=1S/C8H16N2O3.C2HF3O2/c1-4(2)6(8(12)13)10-7(11)5(3)9;3-2(4,5)1(6)7/h4-6H,9H2,1-3H3,(H,10,11)(H,12,13);(H,6,7)/t5-,6-;/m0./s1
InChIKey
DAPSOSHOOSGIJT-GEMLJDPKSA-N

Computed Properties

Structural Parameters

Heavy atom count
20
Fraction Csp3
0.7
Rotatable bonds
4
H-bond acceptors
4
H-bond donors
4
Molar refractivity
61.74
TPSA
129.72

LogP / Solubility

WLOGP
0.19
MLOGP
0.18
XLogP3
0.19
Consensus LogP
0.19
Log S (ESOL)
-1.57
Class (ESOL)
Soluble
Log S (Ali)
-2.18
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.26
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
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)
-4.43

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2.5

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