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Molecule
N-Phthaloyl-(S)-Phenylalanine
CAS: 5123-55-7 · C17H13NO4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 5123-55-7
- Molecular Formula
- C17H13NO4
- Molecular Mass
- 295.29 g/mol
Identifiers
CAS Registry Number
5123-55-7
SMILES
O=C(O)[C@H](Cc1ccccc1)N1C(=O)c2ccccc2C1=O
InChI Key
VAYRSTHMTWUHGE-AWEZNQCLSA-N
InChI
InChI=1S/C17H13NO4/c19-15-12-8-4-5-9-13(12)16(20)18(15)14(17(21)22)10-11-6-2-1-3-7-11/h1-9,14H,10H2,(H,21,22)/t14-/m0/s1
Names and Synonyms
- N-Phthaloyl-(S)-Phenylalanine Common Name
- 2H-Isoindole-2-acetic acid, 1,3-dihydro-1,3-dioxo-α-(phenylmethyl)-, (αS)- Synonym
- 2H-Isoindole-2-acetic acid, 1,3-dihydro-1,3-dioxo-α-(phenylmethyl)-, (S)- Synonym
- 2-Isoindolineacetic acid, α-benzyl-1,3-dioxo-, (S)-(-)- Synonym
- (αS)-1,3-Dihydro-1,3-dioxo-α-(phenylmethyl)-2H-isoindole-2-acetic acid Synonym
- (S)-N-Phthaloylphenylalanine Synonym
- N-Phthaloyl-L-phenylalanine Synonym
- Phthaloyl-L-phenylalanine Synonym
- N-Phthaloyl-(S)-phenylalanine Synonym
- (S)-2-(1,3-Dihydro-1,3-dioxo-2H-isoindol-2-yl)-3-phenylpropanoic acid Synonym
- L-N-Phthaloylphenylalanine Synonym
- (2S)-2-(1,3-Dioxo-2,3-dihydro-1H-isoindol-2-yl)-3-phenylpropanoic acid Synonym
- (2S)-2-(1,3-Dioxoisoindol-2-yl)-3-phenylpropanoic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 295.29 g/mol | CAS Common Chemistry |
| 295.2940000000001 g/mol | RDKit | |
| 295.294 g/mol | RDKit | |
| Density | 1.36 g/cm³ | CAS Common Chemistry |
| 1.358 g/cm3 | CAS Common Chemistry | |
| Canonical SMILES | O=C(O)C(N1C(=O)C=2C=CC=CC2C1=O)CC=3C=CC=CC3 | CAS Common Chemistry |
| InChI | InChI=1S/C17H13NO4/c19-15-12-8-4-5-9-13(12)16(20)18(15)14(17(21)22)10-11-6-2-1-3-7-11/h1-9,14H,10H2,(H,21,22)/t14-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=VAYRSTHMTWUHGE-AWEZNQCLSA-N | CAS Common Chemistry |
| Melting Point | 183-184 °C | CAS Common Chemistry |
| Name | N-Phthaloyl-(S)-phenylalanine | CAS Common Chemistry |
| Heavy Atom Count | 22 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 74.68 Ų | RDKit |
| 74.45 Ų | chempirical lib | |
| LogP | 1.9785 | RDKit |
| Molar Refractivity | 78.51180000000004 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1176 | RDKit |
| 0.12 | chempirical lib | |
| Exact Mass | 295.084457896 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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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 = 295.29 g/mol; density = 1.360 g/mL. Edit any field — others recompute live.
