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(Αs)-Α-[[(9H-Fluoren-9-Ylmethoxy)Carbonyl]Amino]-1-Naphthalenepropanoic Acid
CAS: 96402-49-2 | C28H23NO4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
96402-49-2
Molecular Formula:
C28H23NO4
Molecular Mass:
437.50 g/mol
Names and Synonyms:
(Αs)-Α-[[(9H-Fluoren-9-Ylmethoxy)Carbonyl]Amino]-1-Naphthalenepropanoic Acid
1-Naphthalenepropanoic acid, α-[[(9H-fluoren-9-ylmethoxy)carbonyl]amino]-, (αS)-
1-Naphthalenepropanoic acid, α-[[(9H-fluoren-9-ylmethoxy)carbonyl]amino]-, (S)-
(αS)-α-[[(9H-Fluoren-9-ylmethoxy)carbonyl]amino]-1-naphthalenepropanoic acid
(2S)-2-([[(9H-Fluoren-9-yl)methoxy]carbonyl]amino)-3-(naphthalen-1-yl)propanoic acid
Identifiers:
SMILES:
O=C(O)[C@H](Cc1cccc2ccccc12)N=C(O)OCC1c2ccccc2-c2ccccc21
InChI:
InChI=1S/C28H23NO4/c30-27(31)26(16-19-10-7-9-18-8-1-2-11-20(18)19)29-28(32)33-17-25-23-14-5-3-12-21(23)22-13-4-6-15-24(22)25/h1-15,25-26H,16-17H2,(H,29,32)(H,30,31)/t26-/m0/s1
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
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6
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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 |
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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 | 437.50 g/mol | CAS Common Chemistry |
| 437.49500000000023 g/mol | RDKit | |
| 437.162708216 g/mol | RDKit | |
| Canonical SMILES | O=C(OCC1C=2C=CC=CC2C=3C=CC=CC31)NC(C(=O)O)CC4=CC=CC=5C=CC=CC54 | CAS Common Chemistry |
| InChI | InChI=1S/C28H23NO4/c30-27(31)26(16-19-10-7-9-18-8-1-2-11-20(18)19)29-28(32)33-17-25-23-14-5-3-12-21(23)22-13-4-6-15-24(22)25/h1-15,25-26H,16-17H2,(H,29,32)(H,30,31)/t26-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=ORWNVJDLEMVDLV-SANMLTNESA-N | CAS Common Chemistry |
| Name | (αS)-α-[[(9H-Fluoren-9-ylmethoxy)carbonyl]amino]-1-naphthalenepropanoic acid | CAS Common Chemistry |
| Heavy Atom Count | 33 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 4 | RDKit |
| Topological Polar Surface Area | 79.12 Ų | RDKit |
| LogP | 5.578600000000005 | RDKit |
| Molar Refractivity | 128.8126 | RDKit |
