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Molecule
(Βr)-Β-[[(1,1-Dimethylethoxy)Carbonyl]Amino]-1-Naphthalenebutanoic Acid
CAS: 190190-49-9 · C19H23NO4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 190190-49-9
- Molecular Formula
- C19H23NO4
- Molecular Mass
- 329.40 g/mol
Identifiers
CAS Registry Number
190190-49-9
SMILES
CC(C)(C)OC(O)=N[C@@H](CC(=O)O)Cc1cccc2ccccc12
InChI Key
JXDXPRAUFACOHG-OAHLLOKOSA-N
InChI
InChI=1S/C19H23NO4/c1-19(2,3)24-18(23)20-15(12-17(21)22)11-14-9-6-8-13-7-4-5-10-16(13)14/h4-10,15H,11-12H2,1-3H3,(H,20,23)(H,21,22)/t15-/m1/s1
Names and Synonyms
- (Βr)-Β-[[(1,1-Dimethylethoxy)Carbonyl]Amino]-1-Naphthalenebutanoic Acid Systematic Name
- 1-Naphthalenebutanoic acid, β-[[(1,1-dimethylethoxy)carbonyl]amino]-, (βR)- Synonym
- 1-Naphthalenebutanoic acid, β-[[(1,1-dimethylethoxy)carbonyl]amino]-, (R)- Synonym
- (βR)-β-[[(1,1-Dimethylethoxy)carbonyl]amino]-1-naphthalenebutanoic acid Synonym
- 1-Naphthalenebutanoic acid β-[[(1,1-dimethylethoxy)carbonyl]amino]-, (βR)- Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 329.40 g/mol | CAS Common Chemistry |
| 329.396 g/mol | RDKit | |
| Canonical SMILES | O=C(OC(C)(C)C)NC(CC(=O)O)CC1=CC=CC=2C=CC=CC21 | CAS Common Chemistry |
| InChI | InChI=1S/C19H23NO4/c1-19(2,3)24-18(23)20-15(12-17(21)22)11-14-9-6-8-13-7-4-5-10-16(13)14/h4-10,15H,11-12H2,1-3H3,(H,20,23)(H,21,22)/t15-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=JXDXPRAUFACOHG-OAHLLOKOSA-N | CAS Common Chemistry |
| Name | (βR)-β-[[(1,1-Dimethylethoxy)carbonyl]amino]-1-naphthalenebutanoic acid | CAS Common Chemistry |
| Heavy Atom Count | 24 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 79.12 Ų | RDKit |
| LogP | 3.9547000000000017 | RDKit |
| 3.9547 | RDKit | |
| Molar Refractivity | 94.59460000000007 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3684 | RDKit |
| 0.37 | chempirical lib | |
| Exact Mass | 329.162708216 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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| 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.
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MW = 329.40 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C19H23NO4.
