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CAS 1799439-14-7 2-(4-Quinolinylmethyl)propanedioic acid 1-(1,1-dimethylethyl) ester molecular structure lightbox
CAS RN: 1799439-14-7

2-(4-Quinolinylmethyl)propanedioic acid 1-(1,1-dimethylethyl) ester

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250104 100mg / 250mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS1799439-14-7
  • Purity/Analytical Methods: >99.0%
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1799439-14-7 / 3-[(2-methylpropan-2-yl)oxy]-3-oxo-2-(quinolin-4-ylmethyl)propanoic acid

Standard CAS: 1799439-14-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1799439-14-7
Multi CAS
No
Molecular Formula
C17H19NO4
Molecular Weight
301.340000
Exact Mass
301.131408
SMILES
CC(C)(C)OC(=O)C(CC1=CC=NC2=CC=CC=C12)C(=O)O
InChI
InChI=1S/C17H19NO4/c1-17(2,3)22-16(21)13(15(19)20)10-11-8-9-18-14-7-5-4-6-12(11)14/h4-9,13H,10H2,1-3H3,(H,19,20)
InChIKey
WEZRRVUTORVLBM-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
22
Aromatic heavy atom count
10
Fraction Csp3
0.35
Rotatable bonds
4
H-bond acceptors
4
H-bond donors
1
Molar refractivity
82.42
TPSA
76.49

LogP / Solubility

WLOGP
2.82
MLOGP
2.49
XLogP3
3.1
Consensus LogP
2.8
Log S (ESOL)
-3.56
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.07
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.44
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.56

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
3

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