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CAS 1115-78-2 H-D-ALA-ALA-OH molecular structure lightbox
CAS RN: 1115-78-2

H-D-ALA-ALA-OH

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260626 100mg / 250mg Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS1115-78-2
  • Purity/Analytical Methods: >99.0%
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1115-78-2 / (2S)-2-[[(2R)-2-aminopropanoyl]amino]propanoic acid

DL-Alanyl-DL-alanine | Alanylalanine | 2-(2-aminopropanoylamino)propanoic acid

Standard CAS: 1115-78-2 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
1115-78-2
Multi CAS
Yes
Molecular Formula
C6H12N2O3
Molecular Weight
160.170000
Exact Mass
160.084792
SMILES
C[C@H](C(=O)N[C@@H](C)C(=O)O)N
InChI
InChI=1S/C6H12N2O3/c1-3(7)5(9)8-4(2)6(10)11/h3-4H,7H2,1-2H3,(H,8,9)(H,10,11)/t3-,4+/m1/s1
InChIKey
DEFJQIDDEAULHB-DMTCNVIQSA-N
Synonyms
DL-Alanyl-DL-alanine Alanylalanine 2-(2-aminopropanoylamino)propanoic acid 3EE68A29TN DTXSID30862471

Computed Properties

Structural Parameters

Heavy atom count
11
Fraction Csp3
0.67
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
3
Molar refractivity
38.89
TPSA
92.42

LogP / Solubility

WLOGP
-1.08
MLOGP
-0.95
XLogP3
-3.3
Consensus LogP
-1.78
Log S (ESOL)
0.04
Class (ESOL)
Highly soluble
Log S (Ali)
-0.1
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.17
Class (SILICOS-IT)
Very 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)
-4.46

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5

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