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Molecule
(2S)-2-[[(1,1-Dimethylethoxy)Carbonyl]Amino]-5-Phenyl-4-Pentenoic Acid
CAS: 261165-04-2 · C16H21NO4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 261165-04-2
- Molecular Formula
- C16H21NO4
- Molecular Mass
- 291.35 g/mol
Identifiers
CAS Registry Number
261165-04-2
SMILES
CC(C)(C)OC(O)=N[C@@H](CC=Cc1ccccc1)C(=O)O
InChI Key
OIMOFNCGPRURIA-ZDUSSCGKSA-N
InChI
InChI=1S/C16H21NO4/c1-16(2,3)21-15(20)17-13(14(18)19)11-7-10-12-8-5-4-6-9-12/h4-10,13H,11H2,1-3H3,(H,17,20)(H,18,19)/t13-/m0/s1
Names and Synonyms
- (2S)-2-[[(1,1-Dimethylethoxy)Carbonyl]Amino]-5-Phenyl-4-Pentenoic Acid Synonym
- 4-Pentenoic acid, 2-[[(1,1-dimethylethoxy)carbonyl]amino]-5-phenyl-, (2S)- Synonym
- (2S)-2-[[(1,1-Dimethylethoxy)carbonyl]amino]-5-phenyl-4-pentenoic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 291.35 g/mol | CAS Common Chemistry |
| 291.34700000000004 g/mol | RDKit | |
| 291.347 g/mol | RDKit | |
| Canonical SMILES | O=C(OC(C)(C)C)NC(C(=O)O)CC=CC=1C=CC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C16H21NO4/c1-16(2,3)21-15(20)17-13(14(18)19)11-7-10-12-8-5-4-6-9-12/h4-10,13H,11H2,1-3H3,(H,17,20)(H,18,19)/t13-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=OIMOFNCGPRURIA-ZDUSSCGKSA-N | CAS Common Chemistry |
| Name | (2S)-2-[[(1,1-Dimethylethoxy)carbonyl]amino]-5-phenyl-4-pentenoic acid | CAS Common Chemistry |
| Heavy Atom Count | 21 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 79.12 Ų | RDKit |
| LogP | 3.2722000000000016 | RDKit |
| 3.2722 | RDKit | |
| Molar Refractivity | 82.41860000000005 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.375 | RDKit |
| 0.38 | chempirical lib | |
| Exact Mass | 291.147058152 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 = 291.35 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C16H21NO4.
