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CAS 2614-55-3 ALA-D-GAMMA-GLU-LYS-D-ALA-D-ALA molecular structure lightbox
CAS RN: 2614-55-3

ALA-D-GAMMA-GLU-LYS-D-ALA-D-ALA

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260609 50mg / 100mg / 250mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS2614-55-3
  • Purity/Analytical Methods: >99.0%
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2614-55-3 / 5-[[6-amino-1-[[1-(1-carboxyethylamino)-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-2-(2-aminopropanoylamino)-5-oxopentanoic acid

Standard CAS: 2614-55-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2614-55-3
Multi CAS
No
Molecular Formula
C20H36N6O8
Molecular Weight
488.500000
Exact Mass
488.259462
SMILES
CC(C(=O)NC(CCC(=O)NC(CCCCN)C(=O)NC(C)C(=O)NC(C)C(=O)O)C(=O)O)N
InChI
InChI=1S/C20H36N6O8/c1-10(22)16(28)26-14(20(33)34)7-8-15(27)25-13(6-4-5-9-21)18(30)23-11(2)17(29)24-12(3)19(31)32/h10-14H,4-9,21-22H2,1-3H3,(H,23,30)(H,24,29)(H,25,27)(H,26,28)(H,31,32)(H,33,34)/t10-,11+,12+,13-,14+/m0/s1
InChIKey
MCIBYIIODNXVSL-MQLXINIDSA-N

Computed Properties

Structural Parameters

Heavy atom count
34
Fraction Csp3
0.7
Rotatable bonds
16
H-bond acceptors
8
H-bond donors
8
Molar refractivity
120.13
TPSA
243.04

LogP / Solubility

WLOGP
-2.61
MLOGP
-2.26
XLogP3
-7
Consensus LogP
-3.96
Log S (ESOL)
-0.17
Class (ESOL)
Very soluble
Log S (Ali)
-1.68
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.59
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)
-7.55

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
5

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