Back to Search
(3R,4S)-3-[[(9H-Fluoren-9-Ylmethoxy)Carbonyl]Amino]-4-Methylhexanoic Acid
CAS: 193954-27-7 | C22H25NO4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
193954-27-7
Molecular Formula:
C22H25NO4
Molecular Mass:
367.45 g/mol
Names and Synonyms:
(3R,4S)-3-[[(9H-Fluoren-9-Ylmethoxy)Carbonyl]Amino]-4-Methylhexanoic Acid
Hexanoic acid, 3-[[(9H-fluoren-9-ylmethoxy)carbonyl]amino]-4-methyl-, (3R,4S)-
Hexanoic acid, 3-[[(9H-fluoren-9-ylmethoxy)carbonyl]amino]-4-methyl-, [R-(R*,S*)]-
(3R,4S)-3-[[(9H-Fluoren-9-ylmethoxy)carbonyl]amino]-4-methylhexanoic acid
Identifiers:
SMILES:
CC[C@H](C)[C@@H](CC(=O)O)N=C(O)OCC1c2ccccc2-c2ccccc21
InChI:
InChI=1S/C22H25NO4/c1-3-14(2)20(12-21(24)25)23-22(26)27-13-19-17-10-6-4-8-15(17)16-9-5-7-11-18(16)19/h4-11,14,19-20H,3,12-13H2,1-2H3,(H,23,26)(H,24,25)/t14-,20+/m0/s1
Key Properties
Melting Point
98-100 °C @ Solvent: Hexane, Ethyl acetate
CAS Common Chemistry
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 | 367.45 g/mol | CAS Common Chemistry |
| 367.4450000000001 g/mol | RDKit | |
| 367.17835828 g/mol | RDKit | |
| Canonical SMILES | O=C(OCC1C=2C=CC=CC2C=3C=CC=CC31)NC(CC(=O)O)C(C)CC | CAS Common Chemistry |
| InChI | InChI=1S/C22H25NO4/c1-3-14(2)20(12-21(24)25)23-22(26)27-13-19-17-10-6-4-8-15(17)16-9-5-7-11-18(16)19/h4-11,14,19-20H,3,12-13H2,1-2H3,(H,23,26)(H,24,25)/t14-,20+/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=VHZUUIWBAYOCDD-VBKZILBWSA-N | CAS Common Chemistry |
| Melting Point | 98-100 °C @ Solvent: Hexane, Ethyl acetate | CAS Common Chemistry |
| Name | (3R,4S)-3-[[(9H-Fluoren-9-ylmethoxy)carbonyl]amino]-4-methylhexanoic acid | CAS Common Chemistry |
| Heavy Atom Count | 27 | 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 | 4.618900000000004 | RDKit |
| Molar Refractivity | 105.23260000000006 | RDKit |
