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Molecule
N2-[(Phenylmethoxy)Carbonyl]-L-Asparagine
CAS: 2304-96-3 · C12H14N2O5
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2304-96-3
- Molecular Formula
- C12H14N2O5
- Molecular Mass
- 266.25 g/mol
Identifiers
CAS Registry Number
2304-96-3
SMILES
N=C(O)C[C@H](N=C(O)OCc1ccccc1)C(=O)O
InChI Key
FUCKRCGERFLLHP-VIFPVBQESA-N
InChI
InChI=1S/C12H14N2O5/c13-10(15)6-9(11(16)17)14-12(18)19-7-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H2,13,15)(H,14,18)(H,16,17)/t9-/m0/s1
Names and Synonyms
- N2-[(Phenylmethoxy)Carbonyl]-L-Asparagine Common Name
- L-Asparagine, N2-[(phenylmethoxy)carbonyl]- Synonym
- Asparagine, N2-carboxy-, N2-benzyl ester, L- Synonym
- Asparagine, N2-carboxy-, N-benzyl ester Synonym
- N2-[(Phenylmethoxy)carbonyl]-L-asparagine Synonym
- Carbobenzoxy-L-asparagine Synonym
- N-(Benzyloxycarbonyl)-L-asparagine Synonym
- N-Carbobenzoxy-L-asparagine Synonym
- N2-(Benzyloxycarbonyl)-L-asparagine Synonym
- NSC 59837 Synonym
- NSC 88498 Synonym
- (S)-4-Amino-2-(((benzyloxy)carbonyl)amino)-4-oxobutanoic acid Synonym
- (2S)-2-[[(Benzyloxy)carbonyl]amino]-3-carbamoylpropanoic acid Synonym
- (2S)-4-Amino-4-oxo-2-(phenylmethoxycarbonylamino)butanoic acid Synonym
- N-Cbz-L-asparagine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 266.25 g/mol | CAS Common Chemistry |
| 266.253 g/mol | RDKit | |
| Canonical SMILES | O=C(OCC=1C=CC=CC1)NC(C(=O)O)CC(=O)N | CAS Common Chemistry |
| InChI | InChI=1S/C12H14N2O5/c13-10(15)6-9(11(16)17)14-12(18)19-7-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H2,13,15)(H,14,18)(H,16,17)/t9-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=FUCKRCGERFLLHP-VIFPVBQESA-N | CAS Common Chemistry |
| Melting Point | 165 °C | CAS Common Chemistry |
| Name | N2-[(Phenylmethoxy)carbonyl]-L-asparagine | CAS Common Chemistry |
| Heavy Atom Count | 19 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 123.2 Ų | RDKit |
| 111.35 Ų | chempirical lib | |
| LogP | 1.49577 | RDKit |
| 1.4958 | RDKit | |
| Molar Refractivity | 67.69110000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 266.09027154800003 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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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 = 266.25 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C12H14N2O5.
