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Molecule
L-Valine, N-[(1,1-Dimethylethoxy)Carbonyl]-, 2,5-Dioxo-1-Pyrrolidinyl Ester
CAS: 3392-12-9 · C14H22N2O6
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 3392-12-9
- Molecular Formula
- C14H22N2O6
- Molecular Mass
- 314.34 g/mol
Identifiers
CAS Registry Number
3392-12-9
SMILES
CC(C)[C@H](N=C(O)OC(C)(C)C)C(=O)ON1C(=O)CCC1=O
InChI Key
POBDBYGSGKMZPH-NSHDSACASA-N
InChI
InChI=1S/C14H22N2O6/c1-8(2)11(15-13(20)21-14(3,4)5)12(19)22-16-9(17)6-7-10(16)18/h8,11H,6-7H2,1-5H3,(H,15,20)/t11-/m0/s1
Names and Synonyms
- L-Valine, N-[(1,1-Dimethylethoxy)Carbonyl]-, 2,5-Dioxo-1-Pyrrolidinyl Ester Synonym
- L-Valine, N-[(1,1-dimethylethoxy)carbonyl]-, 2,5-dioxo-1-pyrrolidinyl ester Synonym
- Succinimide, N-[(N-carboxy-L-valyl)oxy]-, tert-butyl ester Synonym
- Carbamic acid, [1-[[(2,5-dioxo-1-pyrrolidinyl)oxy]carbonyl]-2-methylpropyl]-, 1,1-dimethylethyl ester, (S)- Synonym
- Carbamic acid, [(1S)-1-[[(2,5-dioxo-1-pyrrolidinyl)oxy]carbonyl]-2-methylpropyl]-, 1,1-dimethylethyl ester Synonym
- Valine, N-carboxy-, N-tert-butyl ester, succinimido deriv., L- Synonym
- N-(tert-Butyloxycarbonyl)-L-valine ester with N-hydroxysuccinimide Synonym
- tert-Butoxycarbonyl-L-valine N-hydroxysuccinimide ester Synonym
- N-tert-Butyloxycarbonyl-L-valine N-hydroxysuccinimide ester Synonym
- tert-Butoxycarbonylvaline succinimide ester Synonym
- NSC 164060 Synonym
- 38: PN: US20070066537 PAGE: 13 claimed protein Synonym
- (2,5-Dioxopyrrolidin-1-yl) (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 314.34 g/mol | CAS Common Chemistry |
| 314.3380000000001 g/mol | RDKit | |
| 314.338 g/mol | RDKit | |
| Canonical SMILES | O=C(OC(C)(C)C)NC(C(=O)ON1C(=O)CCC1=O)C(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C14H22N2O6/c1-8(2)11(15-13(20)21-14(3,4)5)12(19)22-16-9(17)6-7-10(16)18/h8,11H,6-7H2,1-5H3,(H,15,20)/t11-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=POBDBYGSGKMZPH-NSHDSACASA-N | CAS Common Chemistry |
| Melting Point | 128-129 °C | CAS Common Chemistry |
| Name | L-Valine, N-[(1,1-dimethylethoxy)carbonyl]-, 2,5-dioxo-1-pyrrolidinyl ester | CAS Common Chemistry |
| Heavy Atom Count | 22 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 105.5 Ų | RDKit |
| 105.27 Ų | chempirical lib | |
| LogP | 1.3472999999999997 | RDKit |
| 1.3473 | RDKit | |
| Molar Refractivity | 76.70680000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.7143 | RDKit |
| 0.71 | chempirical lib | |
| Exact Mass | 314.14778642399995 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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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 = 314.34 g/mol. Edit any field — others recompute live.
