CAS RN: 284493-60-3
3-N-BOC-3-(4-METHYLPHENYL)PROPIONIC ACID
Product Availability
Choose a grade to view its available package options.
2 package records1 with current stock2 grade groups
- Product code: starshine_CAS284493-60-3
- Purity/Analytical Methods: >99.0%
284493-60-3 / 3-(4-methylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
Basic Information
CAS
284493-60-3
Multi CAS
No
Molecular Formula
C15H21NO4
Molecular Weight
279.330000
Exact Mass
279.147058
SMILES
CC1=CC=C(C=C1)C(CC(=O)O)NC(=O)OC(C)(C)C
InChI
InChI=1S/C15H21NO4/c1-10-5-7-11(8-6-10)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
MBWMIEZHOLGJBM-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
Customers Also Viewed
-
3-TERT-BUTOXYCARBONYLAMINO-3-(4-ETHYL-PHENYL)-PROPIONIC ACID
- CAS RN: 284493-61-4
- Product Code: starshine_CAS284493-61-4
- Purity/Analytical method: >99.0%
-
3-N-Boc-3-(2,3-dichlorophenyl)propionic acid
- CAS RN: 284493-64-7
- Product Code: starshine_CAS284493-64-7
- Purity/Analytical method: >99.0%
-
3-N-Boc-Amino-3-(4-chlorophenyl)propionic acid
- CAS RN: 284493-65-8
- Product Code: SSC-129715
-
3-BOC-AMINO-3-(2′-CHLOROPHENYL)PROPIONIC ACID
- CAS RN: 284493-66-9
- Product Code: SSC-129716
-
3-TERT-BUTOXYCARBONYLAMINO-3-(3-CHLORO-PHENYL)-PROPIONIC ACID
- CAS RN: 284493-67-0
- Product Code: SSC-129717
-
3-[(TERT-BUTOXYCARBONYL)AMINO]-3-(4-FLUOROPHENYL)PROPANOIC ACID
- CAS RN: 284493-72-7
- Product Code: SSC-129718
![CAS 284493-72-7 3-[(TERT-BUTOXYCARBONYL)AMINO]-3-(4-FLUOROPHENYL)PROPANOIC ACID molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/284493-72-7.png)