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Molecule
N-[1(S)-Ethoxycarbonyl-3-Phenylpropyl]-L-Alanine
CAS: 82717-96-2 · C15H21NO4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 82717-96-2
- Molecular Formula
- C15H21NO4
- Molecular Mass
- 279.34 g/mol
Identifiers
CAS Registry Number
82717-96-2
SMILES
CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)O
InChI Key
CEIWXEQZZZHLDM-AAEUAGOBSA-N
InChI
InChI=1S/C15H21NO4/c1-3-20-15(19)13(16-11(2)14(17)18)10-9-12-7-5-4-6-8-12/h4-8,11,13,16H,3,9-10H2,1-2H3,(H,17,18)/t11-,13-/m0/s1
Names and Synonyms
- N-[1(S)-Ethoxycarbonyl-3-Phenylpropyl]-L-Alanine Synonym
- Benzenebutanoic acid, α-[[(1S)-1-carboxyethyl]amino]-, 1-ethyl ester, (αS)- Synonym
- Benzenebutanoic acid, α-[(1-carboxyethyl)amino]-, monoethyl ester, [S-(R*,R*)]- Synonym
- Benzenebutanoic acid, α-[[(1S)-1-carboxyethyl]amino]-, monoethyl ester, (αS)- Synonym
- N-[(S)-1-Ethoxycarbonyl-3-phenylpropyl]-L-alanine Synonym
- N-[1(S)-Ethoxycarbonyl-3-phenylpropyl]-L-alanine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 279.34 g/mol | CAS Common Chemistry |
| 279.33600000000007 g/mol | RDKit | |
| 279.336 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C(NC(C(=O)OCC)CCC=1C=CC=CC1)C | CAS Common Chemistry |
| InChI | InChI=1S/C15H21NO4/c1-3-20-15(19)13(16-11(2)14(17)18)10-9-12-7-5-4-6-8-12/h4-8,11,13,16H,3,9-10H2,1-2H3,(H,17,18)/t11-,13-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=CEIWXEQZZZHLDM-AAEUAGOBSA-N | CAS Common Chemistry |
| Melting Point | 147-148 °C | CAS Common Chemistry |
| Name | N-[1(S)-Ethoxycarbonyl-3-phenylpropyl]-L-alanine | CAS Common Chemistry |
| Heavy Atom Count | 20 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 75.63 Ų | RDKit |
| LogP | 1.6136000000000001 | RDKit |
| 1.6136 | RDKit | |
| Molar Refractivity | 75.41750000000005 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4667 | RDKit |
| 0.47 | chempirical lib | |
| Exact Mass | 279.147058152 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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.
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MW = 279.34 g/mol. Edit any field — others recompute live.
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