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Molecule
N-Tert-Butoxycarbonyl-L-Aspartic Acid
CAS: 13726-67-5 · C9H15NO6
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 13726-67-5
- Molecular Formula
- C9H15NO6
- Molecular Mass
- 233.22 g/mol
Identifiers
CAS Registry Number
13726-67-5
SMILES
CC(C)(C)OC(O)=N[C@@H](CC(=O)O)C(=O)O
InChI Key
KAJBMCZQVSQJDE-YFKPBYRVSA-N
InChI
InChI=1S/C9H15NO6/c1-9(2,3)16-8(15)10-5(7(13)14)4-6(11)12/h5H,4H2,1-3H3,(H,10,15)(H,11,12)(H,13,14)/t5-/m0/s1
Names and Synonyms
- N-Tert-Butoxycarbonyl-L-Aspartic Acid Synonym
- L-Aspartic acid, N-[(1,1-dimethylethoxy)carbonyl]- Synonym
- Aspartic acid, N-carboxy-, N-tert-butyl ester, L- Synonym
- Aspartic acid, N-carboxy-, N-tert-butyl ester Synonym
- N-[(1,1-Dimethylethoxy)carbonyl]-L-aspartic acid Synonym
- Nα-(tert-Butyloxycarbonyl)aspartic acid Synonym
- N-tert-Butoxycarbonyl-L-aspartic acid Synonym
- N-(tert-Butoxycarbonyl)aspartic acid Synonym
- N-tert-Butyloxycarbonyl-L-aspartic acid Synonym
- N-Boc-L-aspartic acid Synonym
- NSC 186910 Synonym
- Boc-L-aspartic acid Synonym
- (2S)-2-[(2-Methylpropan-2-yl)oxycarbonylamino]butanedioic acid Synonym
- (2S)-2-[[(tert-Butoxy)carbonyl]amino]butanedioic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 233.22 g/mol | CAS Common Chemistry |
| 233.21999999999997 g/mol | RDKit | |
| Canonical SMILES | O=C(OC(C)(C)C)NC(C(=O)O)CC(=O)O | CAS Common Chemistry |
| InChI | InChI=1S/C9H15NO6/c1-9(2,3)16-8(15)10-5(7(13)14)4-6(11)12/h5H,4H2,1-3H3,(H,10,15)(H,11,12)(H,13,14)/t5-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=KAJBMCZQVSQJDE-YFKPBYRVSA-N | CAS Common Chemistry |
| Melting Point | 175-176 °C | CAS Common Chemistry |
| Name | N-tert-Butoxycarbonyl-L-aspartic acid | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 116.42 Ų | RDKit |
| LogP | 0.6433999999999995 | RDKit |
| 0.6434 | RDKit | |
| Molar Refractivity | 54.578400000000016 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6667 | RDKit |
| 0.67 | chempirical lib | |
| Exact Mass | 233.0899372 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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| Shift (ppm) | Multiplicity | Integration | Assignment |
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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.
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MW = 233.22 g/mol. Edit any field — others recompute live.
