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CAS 60079-22-3 2-[(3-aMino-3-carboxy-propanoyl)aMino]butane molecular structure lightbox
CAS RN: 60079-22-3

2-[(3-aMino-3-carboxy-propanoyl)aMino]butane

Product Availability

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250323 25mg / 50mg / 100mg Confirm by inquiry Shanghai, Shandong Inquiry
  • Product code: starshine_CAS60079-22-3
  • Purity/Analytical Methods: >99.0%
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60079-22-3 / 2-[(3-amino-3-carboxypropanoyl)amino]butanedioic acid

Standard CAS: 60079-22-3 Multi CAS: Yes
Basic Information Physical Properties Computed Properties

Basic Information

CAS
60079-22-3
Multi CAS
Yes
Molecular Formula
C8H12N2O7
Molecular Weight
248.190000
Exact Mass
248.064451
InChI
InChI=1S/C8H12N2O7/c9-3(7(14)15)1-5(11)10-4(8(16)17)2-6(12)13/h3-4H,1-2,9H2,(H,10,11)(H,12,13)(H,14,15)(H,16,17)/t3-,4-/m0/s1
InChIKey
KXAWLANLJYMEGB-IMJSIDKUSA-N

Physical Properties

Physical Description
Solid
State
Solid

Computed Properties

Structural Parameters

Heavy atom count
17
Fraction Csp3
0.5
Rotatable bonds
7
H-bond acceptors
5
H-bond donors
5
Molar refractivity
52.05
TPSA
167.02

LogP / Solubility

WLOGP
-2.17
MLOGP
-1.9
XLogP3
-5
Consensus LogP
-3.02
Log S (ESOL)
0.45
Class (ESOL)
Highly soluble
Log S (Ali)
-0.03
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.31
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)
-5.77

Drug-likeness / Medicinal Chemistry

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

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