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Molecule
N-(Benzyloxycarbonyl)-Dl-Alanine
CAS: 4132-86-9 · C11H13NO4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 4132-86-9
- Molecular Formula
- C11H13NO4
- Molecular Mass
- 223.23 g/mol
Identifiers
CAS Registry Number
4132-86-9
SMILES
CC(N=C(O)OCc1ccccc1)C(=O)O
InChI Key
TYRGLVWXHJRKMT-UHFFFAOYSA-N
InChI
InChI=1S/C11H13NO4/c1-8(10(13)14)12-11(15)16-7-9-5-3-2-4-6-9/h2-6,8H,7H2,1H3,(H,12,15)(H,13,14)
Names and Synonyms
- N-(Benzyloxycarbonyl)-Dl-Alanine Common Name
- Alanine, N-[(phenylmethoxy)carbonyl]- Synonym
- Alanine, N-carboxy-, N-benzyl ester, DL- Synonym
- DL-Alanine, N-carboxy-, N-benzyl ester Synonym
- N-[(Phenylmethoxy)carbonyl]alanine Synonym
- N-(Benzyloxycarbonyl)-DL-alanine Synonym
- N-Carbobenzoxy-DL-alanine Synonym
- Benzyloxycarbonyl-DL-alanine Synonym
- N-Benzoxycarbonyl-DL-alanine Synonym
- DL-(Carbobenzyloxy)alanine Synonym
- N-Carbobenzyloxy-DL-alanine Synonym
- NSC 27684 Synonym
- N-Cbz-DL-alanine Synonym
- Z-DL-Ala-OH Synonym
- 2-[(Benzyloxycarbonyl)amino]propanoic acid Synonym
- DL-Cbz alanine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 223.23 g/mol | CAS Common Chemistry |
| 223.228 g/mol | RDKit | |
| Canonical SMILES | O=C(OCC=1C=CC=CC1)NC(C(=O)O)C | CAS Common Chemistry |
| InChI | InChI=1S/C11H13NO4/c1-8(10(13)14)12-11(15)16-7-9-5-3-2-4-6-9/h2-6,8H,7H2,1H3,(H,12,15)(H,13,14) | CAS Common Chemistry |
| InChI Key | InChIKey=TYRGLVWXHJRKMT-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 114-115 °C | CAS Common Chemistry |
| Name | N-(Benzyloxycarbonyl)-DL-alanine | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 79.12 Ų | RDKit |
| LogP | 1.5903 | RDKit |
| Molar Refractivity | 58.39260000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2727 | RDKit |
| 0.27 | chempirical lib | |
| Exact Mass | 223.084457896 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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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 = 223.23 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C11H13NO4.
