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CAS 134580-64-6 DGEA molecular structure lightbox
CAS RN: 134580-64-6

DGEA

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250520 1mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS134580-64-6
  • Purity/Analytical Methods: >99.0%
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134580-64-6 / (4S)-4-[[2-[[(2S)-2-amino-3-carboxypropanoyl]amino]acetyl]amino]-5-[[(1S)-1-carboxyethyl]amino]-5-oxopentanoic acid

Standard CAS: 134580-64-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
134580-64-6
Multi CAS
No
Molecular Formula
C14H22N4O9
Molecular Weight
390.350000
Exact Mass
390.138678
SMILES
C[C@@H](C(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@H](CC(=O)O)N
InChI
InChI=1S/C14H22N4O9/c1-6(14(26)27)17-13(25)8(2-3-10(20)21)18-9(19)5-16-12(24)7(15)4-11(22)23/h6-8H,2-5,15H2,1H3,(H,16,24)(H,17,25)(H,18,19)(H,20,21)(H,22,23)(H,26,27)/t6-,7-,8-/m0/s1
InChIKey
HZHXMUPSBUKRBW-FXQIFTODSA-N

Computed Properties

Structural Parameters

Heavy atom count
27
Fraction Csp3
0.57
Rotatable bonds
12
H-bond acceptors
7
H-bond donors
7
Molar refractivity
87.28
TPSA
225.22

LogP / Solubility

WLOGP
-3.16
MLOGP
-2.75
XLogP3
-5.5
Consensus LogP
-3.8
Log S (ESOL)
0.52
Class (ESOL)
Highly soluble
Log S (Ali)
-0.48
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-1.02
Class (SILICOS-IT)
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)
-7.34

Drug-likeness / Medicinal Chemistry

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

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