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CAS 1338823-35-0 Lysine(crotonyl)-OH molecular structure lightbox
CAS RN: 1338823-35-0

Lysine(crotonyl)-OH

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250125 100mg / 250mg / 1g Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS1338823-35-0
  • Purity/Analytical Methods: >99.0%
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1338823-35-0 / (2S)-2-amino-6-[[(E)-but-2-enoyl]amino]hexanoic acid

Standard CAS: 1338823-35-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1338823-35-0
Multi CAS
No
Molecular Formula
C10H18N2O3
Molecular Weight
214.260000
Exact Mass
214.131742
SMILES
C/C=C/C(=O)NCCCC[C@@H](C(=O)O)N
InChI
InChI=1S/C10H18N2O3/c1-2-5-9(13)12-7-4-3-6-8(11)10(14)15/h2,5,8H,3-4,6-7,11H2,1H3,(H,12,13)(H,14,15)/b5-2+/t8-/m0/s1
InChIKey
IZHPCCLNIDDVFG-NCJLJLRUSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Fraction Csp3
0.6
Rotatable bonds
7
H-bond acceptors
3
H-bond donors
3
Molar refractivity
57.29
TPSA
92.42

LogP / Solubility

WLOGP
0.26
MLOGP
0.23
XLogP3
-2.2
Consensus LogP
-0.57
Log S (ESOL)
-0.87
Class (ESOL)
Very soluble
Log S (Ali)
-1.51
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.11
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.84

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2

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