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2-[[[(9H-Fluoren-9-Yl)Methoxy]Carbonyl]Amino]-2-Methylpropionic Acid
CAS: 94744-50-0 | C19H19NO4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
94744-50-0
Molecular Formula:
C19H19NO4
Molecular Mass:
325.36 g/mol
Names and Synonyms:
2-[[[(9H-Fluoren-9-Yl)Methoxy]Carbonyl]Amino]-2-Methylpropionic Acid
Alanine, N-[(9H-fluoren-9-ylmethoxy)carbonyl]-2-methyl-
N-[(9H-Fluoren-9-ylmethoxy)carbonyl]-2-methylalanine
N-9-Fluorenylmethoxycarbonyl-α-aminoisobutyric acid
2-[[[(9H-Fluoren-9-yl)methoxy]carbonyl]amino]-2-methylpropionic acid
2-(9H-Fluoren-9-ylmethoxycarbonylamino)-2-methylpropanoic acid
2-([[(9H-Fluoren-9-yl)methoxy]carbonyl]amino)-2-methylpropanoic acid
2-[[(9H-Fluoren-9-ylmethoxy)carbonyl]amino]-2-methylpropanoic acid
Identifiers:
SMILES:
CC(C)(N=C(O)OCC1c2ccccc2-c2ccccc21)C(=O)O
InChI:
InChI=1S/C19H19NO4/c1-19(2,17(21)22)20-18(23)24-11-16-14-9-5-3-7-12(14)13-8-4-6-10-15(13)16/h3-10,16H,11H2,1-2H3,(H,20,23)(H,21,22)
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 | 325.36 g/mol | CAS Common Chemistry |
| 325.3640000000001 g/mol | RDKit | |
| 325.131408088 g/mol | RDKit | |
| Canonical SMILES | O=C(OCC1C=2C=CC=CC2C=3C=CC=CC31)NC(C(=O)O)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C19H19NO4/c1-19(2,17(21)22)20-18(23)24-11-16-14-9-5-3-7-12(14)13-8-4-6-10-15(13)16/h3-10,16H,11H2,1-2H3,(H,20,23)(H,21,22) | CAS Common Chemistry |
| InChI Key | InChIKey=HOZZVEPRYYCBTO-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-[[[(9H-Fluoren-9-yl)methoxy]carbonyl]amino]-2-methylpropionic acid | CAS Common Chemistry |
| Heavy Atom Count | 24 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 79.12 Ų | RDKit |
| LogP | 3.5927000000000016 | RDKit |
| Molar Refractivity | 91.45160000000007 | RDKit |
