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Molecule
(Αr)-Α-[[(1,1-Dimethylethoxy)Carbonyl]Amino]-2-Naphthalenepropanoic Acid
CAS: 76985-10-9 · C18H21NO4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 76985-10-9
- Molecular Formula
- C18H21NO4
- Molecular Mass
- 315.37 g/mol
Identifiers
CAS Registry Number
76985-10-9
SMILES
CC(C)(C)OC(O)=N[C@H](Cc1ccc2ccccc2c1)C(=O)O
InChI Key
URKWHOVNPHQQTM-OAHLLOKOSA-N
InChI
InChI=1S/C18H21NO4/c1-18(2,3)23-17(22)19-15(16(20)21)11-12-8-9-13-6-4-5-7-14(13)10-12/h4-10,15H,11H2,1-3H3,(H,19,22)(H,20,21)/t15-/m1/s1
Names and Synonyms
- (Αr)-Α-[[(1,1-Dimethylethoxy)Carbonyl]Amino]-2-Naphthalenepropanoic Acid Synonym
- 2-Naphthalenepropanoic acid, α-[[(1,1-dimethylethoxy)carbonyl]amino]-, (αR)- Synonym
- 2-Naphthalenepropanoic acid, α-[[(1,1-dimethylethoxy)carbonyl]amino]-, (R)- Synonym
- (αR)-α-[[(1,1-Dimethylethoxy)carbonyl]amino]-2-naphthalenepropanoic acid Synonym
- BOC-(2-naphthyl)-D-alanine Synonym
- N-(tert-Butoxycarbonyl)-3-(2-naphthyl)-D-alanine Synonym
- (R)-2-[(tert-Butoxycarbonyl)amino]-3-(naphthalen-2-yl)propionic acid Synonym
- (2R)-2-[(2-Methylpropan-2-yl)oxycarbonylamino]-3-naphthalen-2-ylpropanoic acid Synonym
- 2-Naphthalenepropanoic acid α-[[(1,1-dimethylethoxy)carbonyl]amino]-, (αR)- Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 315.37 g/mol | CAS Common Chemistry |
| 315.3690000000001 g/mol | RDKit | |
| 315.369 g/mol | RDKit | |
| Canonical SMILES | O=C(OC(C)(C)C)NC(C(=O)O)CC=1C=CC=2C=CC=CC2C1 | CAS Common Chemistry |
| InChI | InChI=1S/C18H21NO4/c1-18(2,3)23-17(22)19-15(16(20)21)11-12-8-9-13-6-4-5-7-14(13)10-12/h4-10,15H,11H2,1-3H3,(H,19,22)(H,20,21)/t15-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=URKWHOVNPHQQTM-OAHLLOKOSA-N | CAS Common Chemistry |
| Melting Point | 91-93 °C | CAS Common Chemistry |
| Name | (αR)-α-[[(1,1-Dimethylethoxy)carbonyl]amino]-2-naphthalenepropanoic acid | CAS Common Chemistry |
| Heavy Atom Count | 23 | 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 | 3.564600000000002 | RDKit |
| 3.5646 | RDKit | |
| Molar Refractivity | 89.97760000000007 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| 0.33 | chempirical lib | |
| Exact Mass | 315.147058152 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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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 = 315.37 g/mol. Edit any field — others recompute live.
