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Molecule
2-(Acetylamino)Butanoic Acid
CAS: 7211-57-6 · C6H11NO3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 7211-57-6
- Molecular Formula
- C6H11NO3
- Molecular Mass
- 145.16 g/mol
Identifiers
CAS Registry Number
7211-57-6
SMILES
CCC(N=C(C)O)C(=O)O
InChI Key
WZVZUKROCHDMDT-UHFFFAOYSA-N
InChI
InChI=1S/C6H11NO3/c1-3-5(6(9)10)7-4(2)8/h5H,3H2,1-2H3,(H,7,8)(H,9,10)
Names and Synonyms
- 2-(Acetylamino)Butanoic Acid Synonym
- Butanoic acid, 2-(acetylamino)- Synonym
- Butyric acid, 2-acetamido- Synonym
- 2-(Acetylamino)butanoic acid Synonym
- N-Acetyl-α-aminobutyric acid Synonym
- 2-Acetamidobutyric acid Synonym
- N-Acetyl-DL-α-aminobutyric acid Synonym
- N-Acetyl-2-ethylglycine Synonym
- NSC 205007 Synonym
- N-Acetyl-DL-2-aminobutyric acid Synonym
- 2-Acetamidobutanoic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 145.16 g/mol | CAS Common Chemistry |
| 145.158 g/mol | RDKit | |
| Canonical SMILES | O=C(NC(C(=O)O)CC)C | CAS Common Chemistry |
| InChI | InChI=1S/C6H11NO3/c1-3-5(6(9)10)7-4(2)8/h5H,3H2,1-2H3,(H,7,8)(H,9,10) | CAS Common Chemistry |
| InChI Key | InChIKey=WZVZUKROCHDMDT-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 178-180 °C | CAS Common Chemistry |
| Name | 2-(Acetylamino)butanoic acid | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 69.89 Ų | RDKit |
| LogP | 0.8260000000000001 | RDKit |
| 0.826 | RDKit | |
| 0.76 | chempirical lib | |
| Molar Refractivity | 37.45259999999998 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6667 | RDKit |
| 0.67 | chempirical lib | |
| Exact Mass | 145.073893212 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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20
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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.
External Resources
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MW = 145.16 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H11NO3.
