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CAS 1522-00-5 3-(diethylcarbamoyl)propanoic acid molecular structure lightbox
CAS RN: 1522-00-5

3-(diethylcarbamoyl)propanoic acid

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250806 100mg / 250mg / 1g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS1522-00-5
  • Purity/Analytical Methods: >99.0%
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1522-00-5 / 4-(diethylamino)-4-oxobutanoic acid

Standard CAS: 1522-00-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1522-00-5
Multi CAS
No
Molecular Formula
C8H15NO3
Molecular Weight
173.210000
Exact Mass
173.105193
SMILES
CCN(CC)C(=O)CCC(=O)O
InChI
InChI=1S/C8H15NO3/c1-3-9(4-2)7(10)5-6-8(11)12/h3-6H2,1-2H3,(H,11,12)
InChIKey
XILORGWKMLOGKF-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Fraction Csp3
0.75
Rotatable bonds
5
H-bond acceptors
2
H-bond donors
1
Molar refractivity
44.8
TPSA
57.61

LogP / Solubility

WLOGP
0.72
MLOGP
0.63
XLogP3
-0.1
Consensus LogP
0.42
Log S (ESOL)
-1.04
Class (ESOL)
Soluble
Log S (Ali)
-1.5
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.98
Class (SILICOS-IT)
Soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.27

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5

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