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(2S)-2-[[(1,1-Dimethylethoxy)Carbonyl]Amino]-5-Phenyl-4-Pentenoic Acid
CAS: 261165-04-2 | C16H21NO4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
261165-04-2
Molecular Formula:
C16H21NO4
Molecular Mass:
291.35 g/mol
Names and Synonyms:
(2S)-2-[[(1,1-Dimethylethoxy)Carbonyl]Amino]-5-Phenyl-4-Pentenoic Acid
4-Pentenoic acid, 2-[[(1,1-dimethylethoxy)carbonyl]amino]-5-phenyl-, (2S)-
(2S)-2-[[(1,1-Dimethylethoxy)carbonyl]amino]-5-phenyl-4-pentenoic acid
Identifiers:
SMILES:
CC(C)(C)OC(O)=N[C@@H](CC=Cc1ccccc1)C(=O)O
InChI:
InChI=1S/C16H21NO4/c1-16(2,3)21-15(20)17-13(14(18)19)11-7-10-12-8-5-4-6-9-12/h4-10,13H,11H2,1-3H3,(H,17,20)(H,18,19)/t13-/m0/s1
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 291.35 g/mol | CAS Common Chemistry |
| 291.34700000000004 g/mol | RDKit | |
| 291.147058152 g/mol | RDKit | |
| Canonical SMILES | O=C(OC(C)(C)C)NC(C(=O)O)CC=CC=1C=CC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C16H21NO4/c1-16(2,3)21-15(20)17-13(14(18)19)11-7-10-12-8-5-4-6-9-12/h4-10,13H,11H2,1-3H3,(H,17,20)(H,18,19)/t13-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=OIMOFNCGPRURIA-ZDUSSCGKSA-N | CAS Common Chemistry |
| Name | (2S)-2-[[(1,1-Dimethylethoxy)carbonyl]amino]-5-phenyl-4-pentenoic acid | CAS Common Chemistry |
| Heavy Atom Count | 21 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 79.12 Ų | RDKit |
| LogP | 3.2722000000000016 | RDKit |
| Molar Refractivity | 82.41860000000005 | RDKit |
