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CAS 20724-07-6 H-ALA-ALA-BETA-NA TFA molecular structure lightbox
CAS RN: 20724-07-6

H-ALA-ALA-BETA-NA TFA

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  • Product code: starshine_CAS20724-07-6
  • Purity/Analytical Methods: >99.0%
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20724-07-6 / (2S)-2-amino-N-[(2S)-1-(naphthalen-2-ylamino)-1-oxopropan-2-yl]propanamide

Standard CAS: 20724-07-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
20724-07-6
Multi CAS
No
Molecular Formula
C16H19N3O2
Molecular Weight
285.340000
Exact Mass
285.147727
SMILES
C[C@@H](C(=O)N[C@@H](C)C(=O)NC1=CC2=CC=CC=C2C=C1)N
InChI
InChI=1S/C16H19N3O2/c1-10(17)15(20)18-11(2)16(21)19-14-8-7-12-5-3-4-6-13(12)9-14/h3-11H,17H2,1-2H3,(H,18,20)(H,19,21)/t10-,11-/m0/s1
InChIKey
XDWBXMVFTBENCK-QWRGUYRKSA-N

Computed Properties

Structural Parameters

Heavy atom count
21
Aromatic heavy atom count
10
Fraction Csp3
0.25
Rotatable bonds
4
H-bond acceptors
3
H-bond donors
3
Molar refractivity
83.83
TPSA
84.22

LogP / Solubility

WLOGP
1.63
MLOGP
1.44
XLogP3
1.6
Consensus LogP
1.56
Log S (ESOL)
-2.72
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.08
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.35
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.3

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
3.5

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