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CAS 879559-97-4 3-Pyridinepropanoic acid, α-[[(1,1-dimethylethoxy)carbonyl]amino]-6-methoxy-, (αS)- (9CI) molecular structure lightbox
CAS RN: 879559-97-4

3-Pyridinepropanoic acid, α-[[(1,1-dimethylethoxy)carbonyl]amino]-6-methoxy-, (αS)- (9CI)

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260221 100mg / 250mg / 1g Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS879559-97-4
  • Purity/Analytical Methods: >99.0%
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879559-97-4 / 3-(6-methoxy-3-pyridinyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

Standard CAS: 879559-97-4 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
879559-97-4
Multi CAS
Yes
Molecular Formula
C14H20N2O5
Molecular Weight
296.320000
Exact Mass
296.137222
InChI
InChI=1S/C14H20N2O5/c1-14(2,3)21-13(19)16-10(12(17)18)7-9-5-6-11(20-4)15-8-9/h5-6,8,10H,7H2,1-4H3,(H,16,19)(H,17,18)/t10-/m0/s1
InChIKey
FSYUBWLROZZQIE-JTQLQIEISA-N

Computed Properties

Structural Parameters

Heavy atom count
21
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
5
H-bond acceptors
5
H-bond donors
2
Molar refractivity
75.29
TPSA
97.75

LogP / Solubility

WLOGP
1.61
MLOGP
1.43
XLogP3
1.7
Consensus LogP
1.58
Log S (ESOL)
-2.57
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.15
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.52
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.38

Drug-likeness / Medicinal Chemistry

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

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