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Molecule
(Βr)-Β-[[(9H-Fluoren-9-Ylmethoxy)Carbonyl]Amino]-3-Methylbenzenebutanoic Acid
CAS: 269398-84-7 · C26H25NO4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 269398-84-7
- Molecular Formula
- C26H25NO4
- Molecular Mass
- 415.49 g/mol
Identifiers
CAS Registry Number
269398-84-7
SMILES
Cc1cccc(C[C@H](CC(=O)O)N=C(O)OCC2c3ccccc3-c3ccccc32)c1
InChI Key
UKIDBCGNTDOQRO-LJQANCHMSA-N
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-/m1/s1
Names and Synonyms
- (Βr)-Β-[[(9H-Fluoren-9-Ylmethoxy)Carbonyl]Amino]-3-Methylbenzenebutanoic Acid Systematic Name
- Benzenebutanoic acid, β-[[(9H-fluoren-9-ylmethoxy)carbonyl]amino]-3-methyl-, (βR)- Synonym
- (βR)-β-[[(9H-Fluoren-9-ylmethoxy)carbonyl]amino]-3-methylbenzenebutanoic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 415.49 g/mol | CAS Common Chemistry |
| 415.48900000000015 g/mol | RDKit | |
| 415.489 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-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=UKIDBCGNTDOQRO-LJQANCHMSA-N | CAS Common Chemistry |
| Name | (βR)-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 |
| 5.1239 | RDKit | |
| Molar Refractivity | 120.66060000000002 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2308 | RDKit |
| 0.23 | chempirical lib | |
| Exact Mass | 415.17835828 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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| 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.
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MW = 415.49 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C26H25NO4.
Benzenepentanoic acid, β-[[(9H-fluoren-9-ylmethoxy)carbonyl]amino]-, (βR)-
CAS 269398-87-0
Benzenebutanoic acid, β-[[(9H-fluoren-9-ylmethoxy)carbonyl]amino]-2-methyl-, (βS)-
CAS 270062-91-4
Benzenebutanoic acid, β-[[(9H-fluoren-9-ylmethoxy)carbonyl]amino]-3-methyl-, (βS)-
CAS 270062-94-7
Benzenebutanoic acid, β-[[(9H-fluoren-9-ylmethoxy)carbonyl]amino]-4-methyl-, (βS)-
CAS 270062-97-0
