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N-Phthaloyl-(S)-Phenylalanine
CAS: 5123-55-7 | C17H13NO4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
5123-55-7
Molecular Formula:
C17H13NO4
Molecular Mass:
295.29 g/mol
Names and Synonyms:
N-Phthaloyl-(S)-Phenylalanine
2H-Isoindole-2-acetic acid, 1,3-dihydro-1,3-dioxo-α-(phenylmethyl)-, (αS)-
2H-Isoindole-2-acetic acid, 1,3-dihydro-1,3-dioxo-α-(phenylmethyl)-, (S)-
2-Isoindolineacetic acid, α-benzyl-1,3-dioxo-, (S)-(-)-
(αS)-1,3-Dihydro-1,3-dioxo-α-(phenylmethyl)-2H-isoindole-2-acetic acid
(S)-N-Phthaloylphenylalanine
N-Phthaloyl-L-phenylalanine
Phthaloyl-L-phenylalanine
N-Phthaloyl-(S)-phenylalanine
(S)-2-(1,3-Dihydro-1,3-dioxo-2H-isoindol-2-yl)-3-phenylpropanoic acid
L-N-Phthaloylphenylalanine
(2S)-2-(1,3-Dioxo-2,3-dihydro-1H-isoindol-2-yl)-3-phenylpropanoic acid
(2S)-2-(1,3-Dioxoisoindol-2-yl)-3-phenylpropanoic acid
Identifiers:
SMILES:
O=C(O)[C@H](Cc1ccccc1)N1C(=O)c2ccccc2C1=O
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
Key Properties
Melting Point
183-184 °C
CAS Common Chemistry
Density
1.36 g/cm³
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 295.29 g/mol | CAS Common Chemistry |
| 295.2940000000001 g/mol | RDKit | |
| 295.084457896 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 |
| LogP | 1.9785 | RDKit |
| Molar Refractivity | 78.51180000000004 | RDKit |
