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Molecule
Benzyloxycarbonyl-L-Aspartic Acid
CAS: 1152-61-0 · C12H13NO6
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1152-61-0
- Molecular Formula
- C12H13NO6
- Molecular Mass
- 267.24 g/mol
Identifiers
CAS Registry Number
1152-61-0
SMILES
O=C(O)C[C@H](N=C(O)OCc1ccccc1)C(=O)O
InChI Key
XYXYXSKSTZAEJW-VIFPVBQESA-N
InChI
InChI=1S/C12H13NO6/c14-10(15)6-9(11(16)17)13-12(18)19-7-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,13,18)(H,14,15)(H,16,17)/t9-/m0/s1
Names and Synonyms
- Benzyloxycarbonyl-L-Aspartic Acid Common Name
- L-Aspartic acid, N-[(phenylmethoxy)carbonyl]- Synonym
- Aspartic acid, N-carboxy-, N-benzyl ester, L- Synonym
- Aspartic acid, N-carboxy-, N-benzyl ester Synonym
- N-[(Phenylmethoxy)carbonyl]-L-aspartic acid Synonym
- Carbobenzoxy-L-aspartic acid Synonym
- N-(Benzyloxycarbonyl)-L-aspartic acid Synonym
- N-Carbobenzoxy-L-aspartic acid Synonym
- N-Benzyloxylcarbonyl-L-aspartic acid Synonym
- Cbz-Asp-OH Synonym
- N-Carbobenzyloxy-L-aspartic acid Synonym
- NSC 88479 Synonym
- NSC 9972 Synonym
- Benzyloxycarbonyl-L-aspartic acid Synonym
- (2S)-2-(Phenylmethoxycarbonylamino)butanedioic acid Synonym
- (2S)-2-[[(Benzyloxy)carbonyl]amino]butanedioic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 267.24 g/mol | CAS Common Chemistry |
| 267.23699999999997 g/mol | RDKit | |
| 267.237 g/mol | RDKit | |
| Canonical SMILES | O=C(O)CC(NC(=O)OCC=1C=CC=CC1)C(=O)O | CAS Common Chemistry |
| InChI | InChI=1S/C12H13NO6/c14-10(15)6-9(11(16)17)13-12(18)19-7-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,13,18)(H,14,15)(H,16,17)/t9-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=XYXYXSKSTZAEJW-VIFPVBQESA-N | CAS Common Chemistry |
| Melting Point | 116 °C | CAS Common Chemistry |
| Name | Benzyloxycarbonyl-L-aspartic acid | CAS Common Chemistry |
| Heavy Atom Count | 19 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 116.42 Ų | RDKit |
| LogP | 1.0451000000000001 | RDKit |
| 1.0451 | RDKit | |
| Molar Refractivity | 64.97140000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 267.074287136 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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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.
External Resources
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MW = 267.24 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C12H13NO6.
