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CAS 126828-32-8 H-Ala-His-Lys-OH molecular structure lightbox
CAS RN: 126828-32-8

H-Ala-His-Lys-OH

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260620 1g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS126828-32-8
  • Purity/Analytical Methods: >99.0%
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126828-32-8 / (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoic acid

Standard CAS: 126828-32-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
126828-32-8
Multi CAS
No
Molecular Formula
C15H26N6O4
Molecular Weight
354.410000
Exact Mass
354.201553
SMILES
C[C@@H](C(=O)N[C@@H](CC1=CN=CN1)C(=O)N[C@@H](CCCCN)C(=O)O)N
InChI
InChI=1S/C15H26N6O4/c1-9(17)13(22)21-12(6-10-7-18-8-19-10)14(23)20-11(15(24)25)4-2-3-5-16/h7-9,11-12H,2-6,16-17H2,1H3,(H,18,19)(H,20,23)(H,21,22)(H,24,25)/t9-,11-,12-/m0/s1
InChIKey
SHKGHIFSEAGTNL-DLOVCJGASA-N

Computed Properties

Structural Parameters

Heavy atom count
25
Aromatic heavy atom count
5
Fraction Csp3
0.6
Rotatable bonds
11
H-bond acceptors
6
H-bond donors
6
Molar refractivity
90.34
TPSA
176.22

LogP / Solubility

WLOGP
-1.52
MLOGP
-1.32
XLogP3
-4
Consensus LogP
-2.28
Log S (ESOL)
-0.5
Class (ESOL)
Very soluble
Log S (Ali)
-1.37
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.02
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)
-5.96

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
4

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