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Molecule
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
Identifiers
CAS Registry Number
101968-85-8
SMILES
CC(C)(C)NC(O)=N[C@H](C(=O)O)C(C)(C)C
InChI Key
RAAPXVRHYBAJQU-SSDOTTSWSA-N
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
Names and Synonyms
- N-[[(1,1-Dimethylethyl)Amino]Carbonyl]-3-Methyl-L-Valine Systematic Name
- L-Valine, N-[[(1,1-dimethylethyl)amino]carbonyl]-3-methyl- Synonym
- N-[[(1,1-Dimethylethyl)amino]carbonyl]-3-methyl-L-valine Synonym
- N-tert-Butylcarbamoyl-L-tert-leucine Synonym
- (2S)-2-(tert-butylaminocarbonylamino)-3,3-dimethylbutanoic acid Synonym
- (S)-2-(3-tert-Butylureido)-3,3-dimethylbutanoic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 230.31 g/mol | CAS Common Chemistry |
| 230.30799999999996 g/mol | RDKit | |
| 230.308 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 |
| 1.7878 | RDKit | |
| Molar Refractivity | 63.831300000000034 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8182 | RDKit |
| 0.82 | chempirical lib | |
| Exact Mass | 230.163042564 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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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 = 230.31 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C11H22N2O3.
