![CAS 221174-33-0 L-gamma-Glutamyl-S-[[(4-bromophenyl)hydroxyamino]carbonyl]-L-cysteinylglycine diethyl ester monohydrochloride molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/221174-33-0.gif)
CAS RN: 221174-33-0
L-gamma-Glutamyl-S-[[(4-bromophenyl)hydroxyamino]carbonyl]-L-cysteinylglycine diethyl ester monohydrochloride
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Inquiry |
|---|---|---|---|
| Batchno.20251128 | 5mg | Out of stock | Inquiry |
- Product code: starshine_CAS221174-33-0
- Purity/Analytical Methods: >99.0%
221174-33-0 / ethyl (2S)-2-amino-5-[[(2R)-3-[(4-bromophenyl)-hydroxycarbamoyl]sulfanyl-1-[(2-ethoxy-2-oxoethyl)amino]-1-oxopropan-2-yl]amino]-5-oxopentanoate;hydrochloride
Basic Information
CAS
221174-33-0
Multi CAS
No
Molecular Formula
C21H30BrClN4O8S
Molecular Weight
613.900000
Exact Mass
612.065630
SMILES
CCOC(=O)CNC(=O)[C@H](CSC(=O)N(C1=CC=C(C=C1)Br)O)NC(=O)CC[C@@H](C(=O)OCC)N.Cl
InChI
InChI=1S/C21H29BrN4O8S.ClH/c1-3-33-18(28)11-24-19(29)16(25-17(27)10-9-15(23)20(30)34-4-2)12-35-21(31)26(32)14-7-5-13(22)6-8-14;/h5-8,15-16,32H,3-4,9-12,23H2,1-2H3,(H,24,29)(H,25,27);1H/t15-,16-;/m0./s1
InChIKey
HFQRZRCYYQCUIG-MOGJOVFKSA-N
Computed Properties
Structural Parameters
Heavy atom count
36
Aromatic heavy atom count
6
Fraction Csp3
0.48
Rotatable bonds
13
H-bond acceptors
10
H-bond donors
4
Molar refractivity
138.93
TPSA
177.36
LogP / Solubility
WLOGP
1.75
MLOGP
1.59
XLogP3
1.75
Consensus LogP
1.7
Log S (ESOL)
-4.02
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.86
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.67
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-5.22
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
5
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