![CAS 1199794-65-4 L-Tyrosine, O,3-dimethyl-N-[(phenylmethoxy)carbonyl]-, methyl ester molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1199794-65-4.gif)
CAS RN: 1199794-65-4
L-Tyrosine, O,3-dimethyl-N-[(phenylmethoxy)carbonyl]-, methyl ester
- Product code: SSC-020757
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 | Beijing | Inquiry |
1199794-65-4 / methyl (2S)-3-(4-methoxy-3-methylphenyl)-2-(phenylmethoxycarbonylamino)propanoate
Methyl (S)-2-(((benzyloxy)carbonyl)amino)-3-(4-methoxy-3-methylphenyl)propanoate
Basic Information
CAS
1199794-65-4
Multi CAS
No
Molecular Formula
C20H23NO5
Molecular Weight
357.400000
Exact Mass
357.157623
SMILES
CC1=C(C=CC(=C1)C[C@@H](C(=O)OC)NC(=O)OCC2=CC=CC=C2)OC
InChI
InChI=1S/C20H23NO5/c1-14-11-16(9-10-18(14)24-2)12-17(19(22)25-3)21-20(23)26-13-15-7-5-4-6-8-15/h4-11,17H,12-13H2,1-3H3,(H,21,23)/t17-/m0/s1
InChIKey
GLFLXIWJBNHXDT-KRWDZBQOSA-N
Synonyms
Methyl (S)-2-(((benzyloxy)carbonyl)amino)-3-(4-methoxy-3-methylphenyl)propanoate
Computed Properties
Structural Parameters
Heavy atom count
26
Aromatic heavy atom count
12
Fraction Csp3
0.3
Rotatable bonds
7
H-bond acceptors
5
H-bond donors
1
Molar refractivity
97
TPSA
73.86
LogP / Solubility
WLOGP
3.01
MLOGP
2.67
XLogP3
3.7
Consensus LogP
3.13
Log S (ESOL)
-3.83
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.67
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.32
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.76
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3
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