CAS RN: 1820570-38-4
(S)-2-Amino-5-(((S)-1-((carboxymethyl)amino)-3-methyl-1-oxobutan-2-yl)amino)-5-oxopentanoic acid compound with 2,2,2-trifluoroacetic acid (1:1)
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250627 | 250mg / 1g | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS1820570-38-4
- Purity/Analytical Methods: >99.0%
1820570-38-4 / (2S)-2-amino-5-[[(2S)-1-(carboxymethylamino)-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid;2,2,2-trifluoroacetic acid
Basic Information
CAS
1820570-38-4
Multi CAS
No
Molecular Formula
C14H22F3N3O8
Molecular Weight
417.330000
Exact Mass
417.135899
SMILES
CC(C)[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N.C(=O)(C(F)(F)F)O
InChI
InChI=1S/C12H21N3O6.C2HF3O2/c1-6(2)10(11(19)14-5-9(17)18)15-8(16)4-3-7(13)12(20)21;3-2(4,5)1(6)7/h6-7,10H,3-5,13H2,1-2H3,(H,14,19)(H,15,16)(H,17,18)(H,20,21);(H,6,7)/t7-,10-;/m0./s1
InChIKey
HAYHYAMYECGVKJ-YUWZRIFDSA-N
Computed Properties
Structural Parameters
Heavy atom count
28
Fraction Csp3
0.64
Rotatable bonds
9
H-bond acceptors
6
H-bond donors
6
Molar refractivity
85.95
TPSA
196.12
LogP / Solubility
WLOGP
-0.85
MLOGP
-0.72
XLogP3
-0.85
Consensus LogP
-0.81
Log S (ESOL)
-1.3
Class (ESOL)
Soluble
Log S (Ali)
-2.37
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.75
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-5.87
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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