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CAS 1568087-94-4 (2R)-2-aMino-3,3-diMethyl-N-2-pyridinyl-ButanaMide molecular structure lightbox
CAS RN: 1568087-94-4

(2R)-2-aMino-3,3-diMethyl-N-2-pyridinyl-ButanaMide

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4 package records0 with current stock2 grade groups
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Batchno.20251104 100mg Out of stock Inquiry
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  • Product code: starshine_CAS1568087-94-4
  • Purity/Analytical Methods: >99.0%
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1568087-94-4 / (2R)-2-amino-3,3-dimethyl-N-pyridin-2-ylbutanamide

Standard CAS: 1568087-94-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1568087-94-4
Multi CAS
No
Molecular Formula
C11H17N3O
Molecular Weight
207.270000
Exact Mass
207.137162
SMILES
CC(C)(C)[C@H](C(=O)NC1=CC=CC=N1)N
InChI
InChI=1S/C11H17N3O/c1-11(2,3)9(12)10(15)14-8-6-4-5-7-13-8/h4-7,9H,12H2,1-3H3,(H,13,14,15)/t9-/m0/s1
InChIKey
ACNZLRUIGXMARU-VIFPVBQESA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.45
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
2
Molar refractivity
60.3
TPSA
68.01

LogP / Solubility

WLOGP
1.39
MLOGP
1.23
XLogP3
1.5
Consensus LogP
1.37
Log S (ESOL)
-2.17
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.27
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.4
Class (SILICOS-IT)
Moderately 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

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2

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