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Molecule
L-Valine, N-[(Phenylmethoxy)Carbonyl]-, 2,5-Dioxo-1-Pyrrolidinyl Ester
CAS: 3496-11-5 · C17H20N2O6
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 3496-11-5
- Molecular Formula
- C17H20N2O6
- Molecular Mass
- 348.36 g/mol
Identifiers
CAS Registry Number
3496-11-5
SMILES
CC(C)[C@H](N=C(O)OCc1ccccc1)C(=O)ON1C(=O)CCC1=O
InChI Key
MFAOBGXYLNLLJE-HNNXBMFYSA-N
InChI
InChI=1S/C17H20N2O6/c1-11(2)15(16(22)25-19-13(20)8-9-14(19)21)18-17(23)24-10-12-6-4-3-5-7-12/h3-7,11,15H,8-10H2,1-2H3,(H,18,23)/t15-/m0/s1
Names and Synonyms
- L-Valine, N-[(Phenylmethoxy)Carbonyl]-, 2,5-Dioxo-1-Pyrrolidinyl Ester Synonym
- L-Valine, N-[(phenylmethoxy)carbonyl]-, 2,5-dioxo-1-pyrrolidinyl ester Synonym
- Succinimide, N-[(N-carboxy-L-valyl)oxy]-, benzyl ester Synonym
- Carbamic acid, [1-[[(2,5-dioxo-1-pyrrolidinyl)oxy]carbonyl]-2-methylpropyl]-, phenylmethyl ester, (S)- Synonym
- Carbamic acid, [(1S)-1-[[(2,5-dioxo-1-pyrrolidinyl)oxy]carbonyl]-2-methylpropyl]-, phenylmethyl ester Synonym
- Valine, N-carboxy-, N-benzyl ester, succinimido deriv., L- Synonym
- N-Benzyloxycarbonyl-L-valine N-hydroxysuccinimide ester Synonym
- N-Carbobenzyloxy-L-valine hydroxysuccinimide ester Synonym
- NSC 322480 Synonym
- (2,5-Dioxopyrrolidin-1-yl) (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 348.36 g/mol | CAS Common Chemistry |
| 348.35500000000013 g/mol | RDKit | |
| 348.355 g/mol | RDKit | |
| Canonical SMILES | O=C(OCC=1C=CC=CC1)NC(C(=O)ON2C(=O)CCC2=O)C(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C17H20N2O6/c1-11(2)15(16(22)25-19-13(20)8-9-14(19)21)18-17(23)24-10-12-6-4-3-5-7-12/h3-7,11,15H,8-10H2,1-2H3,(H,18,23)/t15-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=MFAOBGXYLNLLJE-HNNXBMFYSA-N | CAS Common Chemistry |
| Melting Point | 116-117 °C | CAS Common Chemistry |
| Name | L-Valine, N-[(phenylmethoxy)carbonyl]-, 2,5-dioxo-1-pyrrolidinyl ester | CAS Common Chemistry |
| Heavy Atom Count | 25 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 105.5 Ų | RDKit |
| 105.27 Ų | chempirical lib | |
| LogP | 1.7489999999999999 | RDKit |
| 1.749 | RDKit | |
| 1.66 | chempirical lib | |
| Molar Refractivity | 87.09980000000004 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4118 | RDKit |
| 0.41 | chempirical lib | |
| Exact Mass | 348.13213635999995 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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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 = 348.36 g/mol. Edit any field — others recompute live.
