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CAS 1998725-11-3 JHU-083 molecular structure lightbox
CAS RN: 1998725-11-3

JHU-083

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5 package records5 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20251219 10mg In stock Shanghai Inquiry
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  • Product code: starshine_CAS1998725-11-3
  • Purity/Analytical Methods: >99.0%
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1998725-11-3 / ethyl (2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-6-diazo-5-oxohexanoate

Standard CAS: 1998725-11-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1998725-11-3
Multi CAS
No
Molecular Formula
C14H24N4O4
Molecular Weight
312.360000
Exact Mass
312.179755
SMILES
CCOC(=O)[C@H](CCC(=O)C=[N+]=[N-])NC(=O)[C@H](CC(C)C)N
InChI
InChI=1S/C14H24N4O4/c1-4-22-14(21)12(6-5-10(19)8-17-16)18-13(20)11(15)7-9(2)3/h8-9,11-12H,4-7,15H2,1-3H3,(H,18,20)/t11-,12-/m0/s1
InChIKey
YZRCHOFKIPHQBW-RYUDHWBXSA-N

Computed Properties

Structural Parameters

Heavy atom count
22
Fraction Csp3
0.71
Rotatable bonds
10
H-bond acceptors
5
H-bond donors
2
Molar refractivity
79.92
TPSA
134.89

LogP / Solubility

WLOGP
0.06
MLOGP
0.06
XLogP3
0.7
Consensus LogP
0.27
Log S (ESOL)
-1.15
Class (ESOL)
Soluble
Log S (Ali)
-2.16
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.94
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
Low
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)
-4.58

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
No
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3.5

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