![CAS 600737-79-9 3-Iodo-N-[(benzyloxy)carbonyl]-O-benzyl-L-tyrosine Benzyl Ester molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/600737-79-9.gif)
CAS RN: 600737-79-9
3-Iodo-N-[(benzyloxy)carbonyl]-O-benzyl-L-tyrosine Benzyl Ester
- Product code: SSC-168658
Historical Factory Record
Historical Supply Reference
This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.
- Pack sizes on record: 1g
- Available purity: ≥95%
- Inventory rows with stock: 0
- Bulk packaging: confirmed by inquiry
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 1g | ≥95% | 0 Out of Stock | Shanghai | Inquiry |
600737-79-9 / benzyl (2S)-3-(3-iodo-4-phenylmethoxyphenyl)-2-(phenylmethoxycarbonylamino)propanoate
Basic Information
CAS
600737-79-9
Multi CAS
Yes
Molecular Formula
C31H28InO5
Molecular Weight
621.500000
Exact Mass
621.101220
InChI
InChI=1S/C31H28INO5/c32-27-18-26(16-17-29(27)36-20-23-10-4-1-5-11-23)19-28(30(34)37-21-24-12-6-2-7-13-24)33-31(35)38-22-25-14-8-3-9-15-25/h1-18,28H,19-22H2,(H,33,35)/t28-/m0/s1
InChIKey
SKKRRRPVGNIWKT-NDEPHWFRSA-N
Computed Properties
Structural Parameters
Heavy atom count
38
Aromatic heavy atom count
24
Fraction Csp3
0.16
Rotatable bonds
11
H-bond acceptors
5
H-bond donors
1
Molar refractivity
153.43
TPSA
73.86
LogP / Solubility
WLOGP
6.45
MLOGP
5.73
XLogP3
7
Consensus LogP
6.39
Log S (ESOL)
-7.5
Class (ESOL)
Insoluble
Log S (Ali)
-9.31
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-10.37
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.93
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
5
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![CAS 600737-82-4 O-Benzyl-N-[(benzyloxy)carbonyl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-L-tyrosine Benzyl Ester molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/CB02701787.gif)
