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(2S)-2-[[(1,1-Dimethylethoxy)Carbonyl]Amino]Butanoic Acid
CAS: 34306-42-8 | C9H17NO4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
34306-42-8
Molecular Formula:
C9H17NO4
Molecular Mass:
203.24 g/mol
Names and Synonyms:
(2S)-2-[[(1,1-Dimethylethoxy)Carbonyl]Amino]Butanoic Acid
Butanoic acid, 2-[[(1,1-dimethylethoxy)carbonyl]amino]-, (2S)-
Butanoic acid, 2-[[(1,1-dimethylethoxy)carbonyl]amino]-, (S)-
Butyric acid, 2-(carboxyamino)-, N-tert-butyl ester, L-
(2S)-2-[[(1,1-Dimethylethoxy)carbonyl]amino]butanoic acid
N-tert-Butoxycarbonyl-L-α-aminobutyric acid
N-tert-Butoxycarbonyl-L-α-aminobutanoic acid
(S)-2-(tert-Butoxycarbonylamino)butyric acid
BOC-L-α-Aminobutyric acid
N-(tert-Butoxycarbonyl) 2(S)-aminobutyric acid
NSC 335382
2-(2S)-[(tert-Butoxycarbonyl)amino]butyric acid
(2S)-2-(tert-Butoxycarbonylamino)butanoic acid
(S)-2-(((tert-Butoxy)carbonyl)amino)butanoic acid
(2S)-2-[[[(1,1-Dimethylethyl)oxy]carbonyl]amino]butanoic acid
(S)-2-(Boc-amino)butanoic acid
(2S)-2-[(2-Methylpropan-2-yl)oxycarbonylamino]butanoic acid
(2S)-2-[(tert-Butoxycarbonyl)amino]butanoic acid
(2S)-2-[[(tert-Butoxy)carbonyl]amino]butanoic acid
Identifiers:
SMILES:
CC[C@H](N=C(O)OC(C)(C)C)C(=O)O
InChI:
InChI=1S/C9H17NO4/c1-5-6(7(11)12)10-8(13)14-9(2,3)4/h6H,5H2,1-4H3,(H,10,13)(H,11,12)/t6-/m0/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 | 203.24 g/mol | CAS Common Chemistry |
| 203.23799999999994 g/mol | RDKit | |
| 203.115758024 g/mol | RDKit | |
| Canonical SMILES | O=C(OC(C)(C)C)NC(C(=O)O)CC | CAS Common Chemistry |
| InChI | InChI=1S/C9H17NO4/c1-5-6(7(11)12)10-8(13)14-9(2,3)4/h6H,5H2,1-4H3,(H,10,13)(H,11,12)/t6-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=PNFVIPIQXAIUAY-LURJTMIESA-N | CAS Common Chemistry |
| Name | (2S)-2-[[(1,1-Dimethylethoxy)carbonyl]amino]butanoic acid | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 79.12 Ų | RDKit |
| LogP | 1.5787 | RDKit |
| Molar Refractivity | 52.61660000000003 | RDKit |
