CAS RN: 1017781-47-3
3-(3-TERT-BUTOXYCARBONYLAMINO-PHENYL)-3-OXO-PROPIONIC ACID ETHYL ESTER
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20251227 | 100mg / 250mg / 1g | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS1017781-47-3
- Purity/Analytical Methods: >99.0%
1017781-47-3 / ethyl 3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-3-oxopropanoate
Ethyl 3-(3-((tert-butoxycarbonyl)amino)phenyl)-3-oxopropanoate | 3-(3-TERT-BUTOXYCARBONYLAMINO-PHENYL)-3-OXO-PROPIONIC ACID ETHYL ESTER | MFCD09997716
Basic Information
CAS
1017781-47-3
Multi CAS
No
Molecular Formula
C16H21NO5
Molecular Weight
307.340000
Exact Mass
307.141973
SMILES
CCOC(=O)CC(=O)C1=CC(=CC=C1)NC(=O)OC(C)(C)C
InChI
InChI=1S/C16H21NO5/c1-5-21-14(19)10-13(18)11-7-6-8-12(9-11)17-15(20)22-16(2,3)4/h6-9H,5,10H2,1-4H3,(H,17,20)
InChIKey
NRPSKLVQBGMSRP-UHFFFAOYSA-N
Synonyms
Ethyl 3-(3-((tert-butoxycarbonyl)amino)phenyl)-3-oxopropanoate
3-(3-TERT-BUTOXYCARBONYLAMINO-PHENYL)-3-OXO-PROPIONIC ACID ETHYL ESTER
MFCD09997716
ethyl 3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-3-oxopropanoate
Benzenepropanoic acid, 3-[[(1,1-dimethylethoxy)carbonyl]amino]-beta-oxo-, ethyl ester
Computed Properties
Structural Parameters
Heavy atom count
22
Aromatic heavy atom count
6
Fraction Csp3
0.44
Rotatable bonds
5
H-bond acceptors
5
H-bond donors
1
Molar refractivity
81.88
TPSA
81.7
LogP / Solubility
WLOGP
3.17
MLOGP
2.8
XLogP3
2.6
Consensus LogP
2.86
Log S (ESOL)
-3.61
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.37
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.89
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.34
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2.5
Customers Also Viewed
-
-
-
5-BROMO-6-METHOXY-3-NITRO-PYRIDIN-2-YLAMINE
- CAS RN: 1017782-09-0
- Product Code: SSC-002788
-
-
3-AMino-6-broMo-benzo[b]thiophene-2-carboxylic acid Methyl ester
- CAS RN: 1017782-63-6
- Product Code: SSC-002790
-
![CAS 1017782-15-8 IMIDAZO[1,2-A]PYRAZINE-2-CARBALDEHYDE molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1017782-15-8.gif)
![CAS 1017782-63-6 3-AMino-6-broMo-benzo[b]thiophene-2-carboxylic acid Methyl ester molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1017782-63-6.gif)
