![CAS 105205-69-4 3-Acetyl-N-[(phenylMethoxy)carbonyl]-O-(phenylMethyl)-L-tyrosine Methyl Ester molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/105205-69-4.gif)
CAS RN: 105205-69-4
3-Acetyl-N-[(phenylMethoxy)carbonyl]-O-(phenylMethyl)-L-tyrosine Methyl Ester
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4 package records3 with current stock2 grade groups
- Product code: starshine_CAS105205-69-4
- Purity/Analytical Methods: >99.0%
105205-69-4 / methyl (2S)-3-(3-acetyl-4-phenylmethoxyphenyl)-2-(phenylmethoxycarbonylamino)propanoate
3-Acetyl-N-[(phenylmethoxy)carbonyl]-O-(phenylmethyl)-L-tyrosine Methyl Ester
Basic Information
CAS
105205-69-4
Multi CAS
Yes
Molecular Formula
C27H27NO6
Molecular Weight
461.500000
Exact Mass
461.183838
SMILES
CC(=O)C1=C(C=CC(=C1)C[C@@H](C(=O)OC)NC(=O)OCC2=CC=CC=C2)OCC3=CC=CC=C3
InChI
InChI=1S/C27H27NO6/c1-19(29)23-15-22(13-14-25(23)33-17-20-9-5-3-6-10-20)16-24(26(30)32-2)28-27(31)34-18-21-11-7-4-8-12-21/h3-15,24H,16-18H2,1-2H3,(H,28,31)/t24-/m0/s1
InChIKey
JZMQRDHUCGTNDC-DEOSSOPVSA-N
Synonyms
3-Acetyl-N-[(phenylmethoxy)carbonyl]-O-(phenylmethyl)-L-tyrosine Methyl Ester
Computed Properties
Structural Parameters
Heavy atom count
34
Aromatic heavy atom count
18
Fraction Csp3
0.22
Rotatable bonds
10
H-bond acceptors
6
H-bond donors
1
Molar refractivity
126.49
TPSA
90.93
LogP / Solubility
WLOGP
4.48
MLOGP
3.97
XLogP3
4.5
Consensus LogP
4.32
Log S (ESOL)
-5.25
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.58
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.58
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.36
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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![CAS 105219-73-6 (5,6-DIMETHYL-4-OXO-3,4-DIHYDRO-THIENO[2,3-D]PYRIMIDIN-2-YL)-ACETIC ACID ETHYL ESTER molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/105219-73-6.gif)
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