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(Βs)-Β-[[(1,1-Dimethylethoxy)Carbonyl]Amino]Benzenepentanoic Acid
CAS: 218608-84-5 | C16H23NO4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
218608-84-5
Molecular Formula:
C16H23NO4
Molecular Mass:
293.36 g/mol
Names and Synonyms:
(Βs)-Β-[[(1,1-Dimethylethoxy)Carbonyl]Amino]Benzenepentanoic Acid
Benzenepentanoic acid, β-[[(1,1-dimethylethoxy)carbonyl]amino]-, (βS)-
(βS)-β-[[(1,1-Dimethylethoxy)carbonyl]amino]benzenepentanoic acid
(3S)-3-[(tert-Butoxycarbonyl)amino]-5-phenylvaleric acid
(S)-3-(Boc-amino)-5-phenylpentanoic acid
(3S)-3-[[(tert-Butoxy)carbonyl]amino]-5-phenylpentanoic acid
Identifiers:
SMILES:
CC(C)(C)OC(O)=N[C@@H](CCc1ccccc1)CC(=O)O
InChI:
InChI=1S/C16H23NO4/c1-16(2,3)21-15(20)17-13(11-14(18)19)10-9-12-7-5-4-6-8-12/h4-8,13H,9-11H2,1-3H3,(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 |
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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 | 293.36 g/mol | CAS Common Chemistry |
| 293.363 g/mol | RDKit | |
| 293.162708216 g/mol | RDKit | |
| Canonical SMILES | O=C(OC(C)(C)C)NC(CC(=O)O)CCC=1C=CC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C16H23NO4/c1-16(2,3)21-15(20)17-13(11-14(18)19)10-9-12-7-5-4-6-8-12/h4-8,13H,9-11H2,1-3H3,(H,17,20)(H,18,19)/t13-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=MYWZFJXOLAXENE-ZDUSSCGKSA-N | CAS Common Chemistry |
| Name | (βS)-β-[[(1,1-Dimethylethoxy)carbonyl]amino]benzenepentanoic acid | CAS Common Chemistry |
| Heavy Atom Count | 21 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 79.12 Ų | RDKit |
| LogP | 3.191600000000001 | RDKit |
| Molar Refractivity | 81.70560000000006 | RDKit |
