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CAS 21160-82-7 Z-LYS(Z)-ONP molecular structure lightbox
CAS RN: 21160-82-7

Z-LYS(Z)-ONP

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250315 5g / 25g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS21160-82-7
  • Purity/Analytical Methods: >99.0%
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21160-82-7 / (4-nitrophenyl) (2S)-2,6-bis(phenylmethoxycarbonylamino)hexanoate

Standard CAS: 21160-82-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
21160-82-7
Multi CAS
No
Molecular Formula
C28H29N3O8
Molecular Weight
535.500000
Exact Mass
535.195465
SMILES
C1=CC=C(C=C1)COC(=O)NCCCC[C@@H](C(=O)OC2=CC=C(C=C2)[N+](=O)[O-])NC(=O)OCC3=CC=CC=C3
InChI
InChI=1S/C28H29N3O8/c32-26(39-24-16-14-23(15-17-24)31(35)36)25(30-28(34)38-20-22-11-5-2-6-12-22)13-7-8-18-29-27(33)37-19-21-9-3-1-4-10-21/h1-6,9-12,14-17,25H,7-8,13,18-20H2,(H,29,33)(H,30,34)/t25-/m0/s1
InChIKey
DQKARZJTYUBTMX-VWLOTQADSA-N

Computed Properties

Structural Parameters

Heavy atom count
39
Aromatic heavy atom count
18
Fraction Csp3
0.25
Rotatable bonds
13
H-bond acceptors
8
H-bond donors
2
Molar refractivity
140.76
TPSA
146.1

LogP / Solubility

WLOGP
4.89
MLOGP
4.35
XLogP3
5.1
Consensus LogP
4.78
Log S (ESOL)
-5.73
Class (ESOL)
Slightly soluble
Log S (Ali)
-7.48
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.76
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.51

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
4.5

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