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(Βr)-Β-[[(9H-Fluoren-9-Ylmethoxy)Carbonyl]Amino]Benzenebutanoic Acid
CAS: 209252-16-4 | C25H23NO4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
209252-16-4
Molecular Formula:
C25H23NO4
Molecular Mass:
401.46 g/mol
Names and Synonyms:
(Βr)-Β-[[(9H-Fluoren-9-Ylmethoxy)Carbonyl]Amino]Benzenebutanoic Acid
Benzenebutanoic acid, β-[[(9H-fluoren-9-ylmethoxy)carbonyl]amino]-, (βR)-
(βR)-β-[[(9H-Fluoren-9-ylmethoxy)carbonyl]amino]benzenebutanoic acid
(R)-3-((((9H-Fluoren-9-yl)methoxy)carbonyl)amino)-4-phenylbutyric acid
(3R)-3-([[(9H-Fluoren-9-yl)methoxy]carbonyl]amino)-4-phenylbutanoic acid
(R)-3-(Fmoc-amino)-4-phenylbutyric acid
Identifiers:
SMILES:
O=C(O)C[C@@H](Cc1ccccc1)N=C(O)OCC1c2ccccc2-c2ccccc21
InChI:
InChI=1S/C25H23NO4/c27-24(28)15-18(14-17-8-2-1-3-9-17)26-25(29)30-16-23-21-12-6-4-10-19(21)20-11-5-7-13-22(20)23/h1-13,18,23H,14-16H2,(H,26,29)(H,27,28)/t18-/m1/s1
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
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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 | 401.46 g/mol | CAS Common Chemistry |
| 401.4620000000001 g/mol | RDKit | |
| 401.162708216 g/mol | RDKit | |
| Canonical SMILES | O=C(O)CC(NC(=O)OCC1C=2C=CC=CC2C=3C=CC=CC31)CC=4C=CC=CC4 | CAS Common Chemistry |
| InChI | InChI=1S/C25H23NO4/c27-24(28)15-18(14-17-8-2-1-3-9-17)26-25(29)30-16-23-21-12-6-4-10-19(21)20-11-5-7-13-22(20)23/h1-13,18,23H,14-16H2,(H,26,29)(H,27,28)/t18-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=DQNUGHJJKNFCND-GOSISDBHSA-N | CAS Common Chemistry |
| Name | (βR)-β-[[(9H-Fluoren-9-ylmethoxy)carbonyl]amino]benzenebutanoic acid | CAS Common Chemistry |
| Heavy Atom Count | 30 | 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 | 4.8155000000000046 | RDKit |
| Molar Refractivity | 115.92360000000004 | RDKit |
