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N-[(9H-Fluoren-9-Ylmethoxy)Carbonyl]-L-Alloisoleucine
CAS: 251316-98-0 | C21H23NO4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
251316-98-0
Molecular Formula:
C21H23NO4
Molecular Mass:
353.42 g/mol
Names and Synonyms:
N-[(9H-Fluoren-9-Ylmethoxy)Carbonyl]-L-Alloisoleucine
L-Alloisoleucine, N-[(9H-fluoren-9-ylmethoxy)carbonyl]-
N-[(9H-Fluoren-9-ylmethoxy)carbonyl]-L-alloisoleucine
Fmoc-L-allo-Ile-OH
Identifiers:
SMILES:
CC[C@@H](C)[C@H](N=C(O)OCC1c2ccccc2-c2ccccc21)C(=O)O
InChI:
InChI=1S/C21H23NO4/c1-3-13(2)19(20(23)24)22-21(25)26-12-18-16-10-6-4-8-14(16)15-9-5-7-11-17(15)18/h4-11,13,18-19H,3,12H2,1-2H3,(H,22,25)(H,23,24)/t13-,19+/m1/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 | 353.42 g/mol | CAS Common Chemistry |
| 353.41800000000006 g/mol | RDKit | |
| 353.162708216 g/mol | RDKit | |
| Canonical SMILES | O=C(OCC1C=2C=CC=CC2C=3C=CC=CC31)NC(C(=O)O)C(C)CC | CAS Common Chemistry |
| InChI | InChI=1S/C21H23NO4/c1-3-13(2)19(20(23)24)22-21(25)26-12-18-16-10-6-4-8-14(16)15-9-5-7-11-17(15)18/h4-11,13,18-19H,3,12H2,1-2H3,(H,22,25)(H,23,24)/t13-,19+/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=QXVFEIPAZSXRGM-YJYMSZOUSA-N | CAS Common Chemistry |
| Name | N-[(9H-Fluoren-9-ylmethoxy)carbonyl]-L-alloisoleucine | CAS Common Chemistry |
| Heavy Atom Count | 26 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 79.12 Ų | RDKit |
| LogP | 4.228800000000002 | RDKit |
| Molar Refractivity | 100.61560000000007 | RDKit |
