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Molecule
L-Alanine, N-[(Phenylmethoxy)Carbonyl]-, 2,5-Dioxo-1-Pyrrolidinyl Ester
CAS: 3401-36-3 · C15H16N2O6
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 3401-36-3
- Molecular Formula
- C15H16N2O6
- Molecular Mass
- 320.30 g/mol
Identifiers
CAS Registry Number
3401-36-3
SMILES
C[C@H](N=C(O)OCc1ccccc1)C(=O)ON1C(=O)CCC1=O
InChI Key
OFIYNISEFIEQBC-JTQLQIEISA-N
InChI
InChI=1S/C15H16N2O6/c1-10(14(20)23-17-12(18)7-8-13(17)19)16-15(21)22-9-11-5-3-2-4-6-11/h2-6,10H,7-9H2,1H3,(H,16,21)/t10-/m0/s1
Names and Synonyms
- L-Alanine, N-[(Phenylmethoxy)Carbonyl]-, 2,5-Dioxo-1-Pyrrolidinyl Ester Synonym
- L-Alanine, N-[(phenylmethoxy)carbonyl]-, 2,5-dioxo-1-pyrrolidinyl ester Synonym
- Carbobenzoxyalanine, ester with N-hydroxysuccinimide Synonym
- Cbz-Ala-OSu Synonym
- (2,5-Dioxopyrrolidin-1-yl) (2S)-2-(phenylmethoxycarbonylamino)propanoate Synonym
- Succinimide, N-[(N-carboxy-L-alanyl)oxy]-, benzyl ester Synonym
- Carbamic acid, [2-[(2,5-dioxo-1-pyrrolidinyl)oxy]-1-methyl-2-oxoethyl]-, phenylmethyl ester, (S)- Synonym
- Carbamic acid, [(1S)-2-[(2,5-dioxo-1-pyrrolidinyl)oxy]-1-methyl-2-oxoethyl]-, phenylmethyl ester Synonym
- Alanine, N-carboxy-, N-benzyl ester, succinimido deriv., L- Synonym
- N-Benzyloxycarbonyl-L-alanine N-hydroxysuccinimide ester Synonym
- Benzyloxycarbonyl-L-alanine ester with N-hydroxysuccinimide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 320.30 g/mol | CAS Common Chemistry |
| 320.30100000000016 g/mol | RDKit | |
| 320.301 g/mol | RDKit | |
| Canonical SMILES | O=C(OCC=1C=CC=CC1)NC(C(=O)ON2C(=O)CCC2=O)C | CAS Common Chemistry |
| InChI | InChI=1S/C15H16N2O6/c1-10(14(20)23-17-12(18)7-8-13(17)19)16-15(21)22-9-11-5-3-2-4-6-11/h2-6,10H,7-9H2,1H3,(H,16,21)/t10-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=OFIYNISEFIEQBC-JTQLQIEISA-N | CAS Common Chemistry |
| Melting Point | 115 °C | CAS Common Chemistry |
| Name | L-Alanine, N-[(phenylmethoxy)carbonyl]-, 2,5-dioxo-1-pyrrolidinyl ester | CAS Common Chemistry |
| Heavy Atom Count | 23 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 105.5 Ų | RDKit |
| 105.27 Ų | chempirical lib | |
| LogP | 1.1129 | RDKit |
| Molar Refractivity | 77.93580000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| 0.33 | chempirical lib | |
| Exact Mass | 320.10083623199995 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 |
|---|
200 ppm
180
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40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
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 = 320.30 g/mol. Edit any field — others recompute live.
