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CAS 219297-13-9 BOC-(S)-3-AMINO-4-(4-PYRIDYL)-BUTYRIC ACID molecular structure lightbox
CAS RN: 219297-13-9

BOC-(S)-3-AMINO-4-(4-PYRIDYL)-BUTYRIC ACID

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250509 100mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS219297-13-9
  • Purity/Analytical Methods: >99.0%
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219297-13-9 / (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridin-4-ylbutanoic acid

Standard CAS: 219297-13-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
219297-13-9
Multi CAS
No
Molecular Formula
C14H20N2O4
Molecular Weight
280.320000
Exact Mass
280.142307
SMILES
CC(C)(C)OC(=O)N[C@@H](CC1=CC=NC=C1)CC(=O)O
InChI
InChI=1S/C14H20N2O4/c1-14(2,3)20-13(19)16-11(9-12(17)18)8-10-4-6-15-7-5-10/h4-7,11H,8-9H2,1-3H3,(H,16,19)(H,17,18)/t11-/m0/s1
InChIKey
BYTKQINZDKLYGV-NSHDSACASA-N

Computed Properties

Structural Parameters

Heavy atom count
20
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
5
H-bond acceptors
4
H-bond donors
2
Molar refractivity
73.35
TPSA
88.52

LogP / Solubility

WLOGP
1.99
MLOGP
1.76
XLogP3
1.4
Consensus LogP
1.72
Log S (ESOL)
-2.73
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.3
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.74
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)
-3.02

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2

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