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L-Valine, N-[(1,1-Dimethylethoxy)Carbonyl]-, 2,5-Dioxo-1-Pyrrolidinyl Ester
CAS: 3392-12-9 | C14H22N2O6
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
3392-12-9
Molecular Formula:
C14H22N2O6
Molecular Mass:
314.34 g/mol
Names and Synonyms:
L-Valine, N-[(1,1-Dimethylethoxy)Carbonyl]-, 2,5-Dioxo-1-Pyrrolidinyl Ester
L-Valine, N-[(1,1-dimethylethoxy)carbonyl]-, 2,5-dioxo-1-pyrrolidinyl ester
Succinimide, N-[(N-carboxy-L-valyl)oxy]-, tert-butyl ester
Carbamic acid, [1-[[(2,5-dioxo-1-pyrrolidinyl)oxy]carbonyl]-2-methylpropyl]-, 1,1-dimethylethyl ester, (S)-
Carbamic acid, [(1S)-1-[[(2,5-dioxo-1-pyrrolidinyl)oxy]carbonyl]-2-methylpropyl]-, 1,1-dimethylethyl ester
Valine, N-carboxy-, N-tert-butyl ester, succinimido deriv., L-
N-(tert-Butyloxycarbonyl)-L-valine ester with N-hydroxysuccinimide
tert-Butoxycarbonyl-L-valine N-hydroxysuccinimide ester
N-tert-Butyloxycarbonyl-L-valine N-hydroxysuccinimide ester
tert-Butoxycarbonylvaline succinimide ester
NSC 164060
38: PN: US20070066537 PAGE: 13 claimed protein
(2,5-Dioxopyrrolidin-1-yl) (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
Identifiers:
SMILES:
CC(C)[C@H](N=C(O)OC(C)(C)C)C(=O)ON1C(=O)CCC1=O
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
Key Properties
Melting Point
128-129 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 314.34 g/mol | CAS Common Chemistry |
| 314.3380000000001 g/mol | RDKit | |
| 314.14778642399995 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 |
| LogP | 1.3472999999999997 | RDKit |
| Molar Refractivity | 76.70680000000003 | RDKit |
