CAS RN: 284493-54-5
3-TERT-BUTOXYCARBONYLAMINO-3-O-TOLYL-PROPIONIC ACID
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- Product code: starshine_CAS284493-54-5
- Purity/Analytical Methods: >99.0%
284493-54-5 / 3-(2-methylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
Basic Information
CAS
284493-54-5
Multi CAS
Yes
Molecular Formula
C15H21NO4
Molecular Weight
279.330000
Exact Mass
279.147058
InChI
InChI=1S/C15H21NO4/c1-10-7-5-6-8-11(10)12(9-13(17)18)16-14(19)20-15(2,3)4/h5-8,12H,9H2,1-4H3,(H,16,19)(H,17,18)
InChIKey
WWDMSBGBNGEQDH-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
20
Aromatic heavy atom count
6
Fraction Csp3
0.47
Rotatable bonds
4
H-bond acceptors
3
H-bond donors
2
Molar refractivity
75.54
TPSA
75.63
LogP / Solubility
WLOGP
3.04
MLOGP
2.68
XLogP3
2.3
Consensus LogP
2.67
Log S (ESOL)
-3.44
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.04
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.48
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.27
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2
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![CAS 284493-57-8 3-[(TERT-BUTOXYCARBONYL)AMINO]-3-(3-METHYLPHENYL)PROPANOIC ACID molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/284493-57-8.png)
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