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(Βs)-Β-[[(9H-Fluoren-9-Ylmethoxy)Carbonyl]Amino]-3-Methylbenzenebutanoic Acid
CAS: 270062-94-7 | C26H25NO4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
270062-94-7
Molecular Formula:
C26H25NO4
Molecular Mass:
415.49 g/mol
Names and Synonyms:
(Βs)-Β-[[(9H-Fluoren-9-Ylmethoxy)Carbonyl]Amino]-3-Methylbenzenebutanoic Acid
Benzenebutanoic acid, β-[[(9H-fluoren-9-ylmethoxy)carbonyl]amino]-3-methyl-, (βS)-
(βS)-β-[[(9H-Fluoren-9-ylmethoxy)carbonyl]amino]-3-methylbenzenebutanoic acid
Identifiers:
SMILES:
Cc1cccc(C[C@@H](CC(=O)O)N=C(O)OCC2c3ccccc3-c3ccccc32)c1
InChI:
InChI=1S/C26H25NO4/c1-17-7-6-8-18(13-17)14-19(15-25(28)29)27-26(30)31-16-24-22-11-4-2-9-20(22)21-10-3-5-12-23(21)24/h2-13,19,24H,14-16H2,1H3,(H,27,30)(H,28,29)/t19-/m0/s1
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
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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 | 415.49 g/mol | CAS Common Chemistry |
| 415.48900000000015 g/mol | RDKit | |
| 415.17835828 g/mol | RDKit | |
| Canonical SMILES | O=C(OCC1C=2C=CC=CC2C=3C=CC=CC31)NC(CC(=O)O)CC=4C=CC=C(C4)C | CAS Common Chemistry |
| InChI | InChI=1S/C26H25NO4/c1-17-7-6-8-18(13-17)14-19(15-25(28)29)27-26(30)31-16-24-22-11-4-2-9-20(22)21-10-3-5-12-23(21)24/h2-13,19,24H,14-16H2,1H3,(H,27,30)(H,28,29)/t19-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=UKIDBCGNTDOQRO-IBGZPJMESA-N | CAS Common Chemistry |
| Name | (βS)-β-[[(9H-Fluoren-9-ylmethoxy)carbonyl]amino]-3-methylbenzenebutanoic acid | CAS Common Chemistry |
| Heavy Atom Count | 31 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 79.12 Ų | RDKit |
| LogP | 5.123920000000004 | RDKit |
| Molar Refractivity | 120.66060000000002 | RDKit |
