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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
Names and Synonyms:
L-Valine, N-[(Phenylmethoxy)Carbonyl]-, 2,5-Dioxo-1-Pyrrolidinyl Ester
L-Valine, N-[(phenylmethoxy)carbonyl]-, 2,5-dioxo-1-pyrrolidinyl ester
Succinimide, N-[(N-carboxy-L-valyl)oxy]-, benzyl ester
Carbamic acid, [1-[[(2,5-dioxo-1-pyrrolidinyl)oxy]carbonyl]-2-methylpropyl]-, phenylmethyl ester, (S)-
Carbamic acid, [(1S)-1-[[(2,5-dioxo-1-pyrrolidinyl)oxy]carbonyl]-2-methylpropyl]-, phenylmethyl ester
Valine, N-carboxy-, N-benzyl ester, succinimido deriv., L-
N-Benzyloxycarbonyl-L-valine N-hydroxysuccinimide ester
N-Carbobenzyloxy-L-valine hydroxysuccinimide ester
NSC 322480
(2,5-Dioxopyrrolidin-1-yl) (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate
Identifiers:
SMILES:
CC(C)[C@H](N=C(O)OCc1ccccc1)C(=O)ON1C(=O)CCC1=O
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
Key Properties
Melting Point
116-117 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
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0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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20
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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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 348.36 g/mol | CAS Common Chemistry |
| 348.35500000000013 g/mol | RDKit | |
| 348.13213635999995 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 |
| LogP | 1.7489999999999999 | RDKit |
| Molar Refractivity | 87.09980000000004 | RDKit |
