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N-[[(1,1-Dimethylethyl)Amino]Carbonyl]-3-Methyl-L-Valine
CAS: 101968-85-8 | C11H22N2O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
101968-85-8
Molecular Formula:
C11H22N2O3
Molecular Mass:
230.31 g/mol
Names and Synonyms:
N-[[(1,1-Dimethylethyl)Amino]Carbonyl]-3-Methyl-L-Valine
L-Valine, N-[[(1,1-dimethylethyl)amino]carbonyl]-3-methyl-
N-[[(1,1-Dimethylethyl)amino]carbonyl]-3-methyl-L-valine
N-tert-Butylcarbamoyl-L-tert-leucine
(2S)-2-(tert-butylaminocarbonylamino)-3,3-dimethylbutanoic acid
(S)-2-(3-tert-Butylureido)-3,3-dimethylbutanoic acid
Identifiers:
SMILES:
CC(C)(C)NC(O)=N[C@H](C(=O)O)C(C)(C)C
InChI:
InChI=1S/C11H22N2O3/c1-10(2,3)7(8(14)15)12-9(16)13-11(4,5)6/h7H,1-6H3,(H,14,15)(H2,12,13,16)/t7-/m1/s1
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 | 230.31 g/mol | CAS Common Chemistry |
| 230.30799999999996 g/mol | RDKit | |
| 230.163042564 g/mol | RDKit | |
| Canonical SMILES | O=C(NC(C(=O)O)C(C)(C)C)NC(C)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C11H22N2O3/c1-10(2,3)7(8(14)15)12-9(16)13-11(4,5)6/h7H,1-6H3,(H,14,15)(H2,12,13,16)/t7-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=RAAPXVRHYBAJQU-SSDOTTSWSA-N | CAS Common Chemistry |
| Name | N-[[(1,1-Dimethylethyl)amino]carbonyl]-3-methyl-L-valine | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 81.92 Ų | RDKit |
| LogP | 1.7877999999999996 | RDKit |
| Molar Refractivity | 63.831300000000034 | RDKit |
