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(Βs)-Β-[[(1,1-Dimethylethoxy)Carbonyl]Amino]-4-Iodobenzenebutanoic Acid
CAS: 270065-71-9 | C15H20INO4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
270065-71-9
Molecular Formula:
C15H20INO4
Molecular Mass:
405.23 g/mol
Names and Synonyms:
(Βs)-Β-[[(1,1-Dimethylethoxy)Carbonyl]Amino]-4-Iodobenzenebutanoic Acid
Benzenebutanoic acid, β-[[(1,1-dimethylethoxy)carbonyl]amino]-4-iodo-, (βS)-
(βS)-β-[[(1,1-Dimethylethoxy)carbonyl]amino]-4-iodobenzenebutanoic acid
Identifiers:
SMILES:
CC(C)(C)OC(O)=N[C@H](CC(=O)O)Cc1ccc(I)cc1
InChI:
InChI=1S/C15H20INO4/c1-15(2,3)21-14(20)17-12(9-13(18)19)8-10-4-6-11(16)7-5-10/h4-7,12H,8-9H2,1-3H3,(H,17,20)(H,18,19)/t12-/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 | 405.23 g/mol | CAS Common Chemistry |
| 405.23199999999997 g/mol | RDKit | |
| 405.04370612 g/mol | RDKit | |
| Canonical SMILES | O=C(OC(C)(C)C)NC(CC(=O)O)CC1=CC=C(I)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C15H20INO4/c1-15(2,3)21-14(20)17-12(9-13(18)19)8-10-4-6-11(16)7-5-10/h4-7,12H,8-9H2,1-3H3,(H,17,20)(H,18,19)/t12-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=QEKSTALXWONXOD-LBPRGKRZSA-N | CAS Common Chemistry |
| Name | (βS)-β-[[(1,1-Dimethylethoxy)carbonyl]amino]-4-iodobenzenebutanoic 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 | 3.4061000000000012 | RDKit |
| Molar Refractivity | 89.80560000000006 | RDKit |
