Back to Search
(3S)-3-[[(9H-Fluoren-9-Ylmethoxy)Carbonyl]Amino]-5-Hexenoic Acid
CAS: 270263-04-2 | C21H21NO4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
270263-04-2
Molecular Formula:
C21H21NO4
Molecular Mass:
351.40 g/mol
Names and Synonyms:
(3S)-3-[[(9H-Fluoren-9-Ylmethoxy)Carbonyl]Amino]-5-Hexenoic Acid
5-Hexenoic acid, 3-[[(9H-fluoren-9-ylmethoxy)carbonyl]amino]-, (3S)-
(3S)-3-[[(9H-Fluoren-9-ylmethoxy)carbonyl]amino]-5-hexenoic acid
Identifiers:
SMILES:
C=CC[C@@H](CC(=O)O)N=C(O)OCC1c2ccccc2-c2ccccc21
InChI:
InChI=1S/C21H21NO4/c1-2-7-14(12-20(23)24)22-21(25)26-13-19-17-10-5-3-8-15(17)16-9-4-6-11-18(16)19/h2-6,8-11,14,19H,1,7,12-13H2,(H,22,25)(H,23,24)/t14-/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 | 351.40 g/mol | CAS Common Chemistry |
| 351.4020000000001 g/mol | RDKit | |
| 351.147058152 g/mol | RDKit | |
| Canonical SMILES | O=C(O)CC(NC(=O)OCC1C=2C=CC=CC2C=3C=CC=CC31)CC=C | CAS Common Chemistry |
| InChI | InChI=1S/C21H21NO4/c1-2-7-14(12-20(23)24)22-21(25)26-13-19-17-10-5-3-8-15(17)16-9-4-6-11-18(16)19/h2-6,8-11,14,19H,1,7,12-13H2,(H,22,25)(H,23,24)/t14-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=SVCMPCVPSYAVJO-AWEZNQCLSA-N | CAS Common Chemistry |
| Name | (3S)-3-[[(9H-Fluoren-9-ylmethoxy)carbonyl]amino]-5-hexenoic acid | CAS Common Chemistry |
| Heavy Atom Count | 26 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 79.12 Ų | RDKit |
| LogP | 4.148900000000003 | RDKit |
| Molar Refractivity | 100.59160000000004 | RDKit |
