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Molecule
N-Benzoyl-L-Alanine
CAS: 2198-64-3 · C10H11NO3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2198-64-3
- Molecular Formula
- C10H11NO3
- Molecular Mass
- 193.20 g/mol
Identifiers
CAS Registry Number
2198-64-3
SMILES
C[C@H](N=C(O)c1ccccc1)C(=O)O
InChI Key
UAQVHNZEONHPQG-ZETCQYMHSA-N
InChI
InChI=1S/C10H11NO3/c1-7(10(13)14)11-9(12)8-5-3-2-4-6-8/h2-7H,1H3,(H,11,12)(H,13,14)/t7-/m0/s1
Names and Synonyms
- N-Benzoyl-L-Alanine Common Name
- L-Alanine, N-benzoyl- Synonym
- Alanine, N-benzoyl-, L- Synonym
- N-Benzoyl-L-alanine Synonym
- N-Benzoylalanine Synonym
- α-Methylhippuric acid Synonym
- Methylhippuric acid Synonym
- (S)-α-Methylhippuric acid Synonym
- (S)-N-Benzoylalanine Synonym
- L-N-Benzoylalanine Synonym
- Benzoyl-L-alanine Synonym
- N-Benzoyl-α-alanine Synonym
- NSC 167298 Synonym
- NSC 43124 Synonym
- (2S)-2-(Phenylformamido)propanoic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 193.20 g/mol | CAS Common Chemistry |
| 193.20199999999997 g/mol | RDKit | |
| 193.202 g/mol | RDKit | |
| Boiling Point | 148-151 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(O)C(NC(=O)C=1C=CC=CC1)C | CAS Common Chemistry |
| InChI | InChI=1S/C10H11NO3/c1-7(10(13)14)11-9(12)8-5-3-2-4-6-8/h2-7H,1H3,(H,11,12)(H,13,14)/t7-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=UAQVHNZEONHPQG-ZETCQYMHSA-N | CAS Common Chemistry |
| Melting Point | 119 °C | CAS Common Chemistry |
| Name | N-Benzoyl-L-alanine | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 69.89 Ų | RDKit |
| LogP | 1.4643 | RDKit |
| Molar Refractivity | 52.70560000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2 | RDKit |
| Exact Mass | 193.073893212 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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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.
External Resources
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MW = 193.20 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H11NO3.
