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Molecule
Beta-Methylamino-L-Alanine
CAS: 15920-93-1 · C4H10N2O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 15920-93-1
- Molecular Formula
- C4H10N2O2
- Molecular Mass
- 118.14 g/mol
Identifiers
CAS Registry Number
15920-93-1
SMILES
CNC[C@H](N)C(=O)O
InChI Key
UJVHVMNGOZXSOZ-VKHMYHEASA-N
InChI
InChI=1S/C4H10N2O2/c1-6-2-3(5)4(7)8/h3,6H,2,5H2,1H3,(H,7,8)/t3-/m0/s1
Names and Synonyms
- Beta-Methylamino-L-Alanine Synonym
- L-Alanine, 3-(methylamino)- Synonym
- Propionic acid, 2-amino-3-(methylamino)-, L- Synonym
- 3-(Methylamino)-L-alanine Synonym
- L-α-Amino-β-(methylamino)propionic acid Synonym
- β-(N-Methylamino)-L-alanine Synonym
- L-(β-Methylamino)alanine Synonym
- S(+)-β-Methyl-α,β-diaminopropionic acid Synonym
- BMMA Synonym
- β-Methylamino-L-alanine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 118.14 g/mol | CAS Common Chemistry |
| 118.13599999999998 g/mol | RDKit | |
| 118.136 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Beta-Methylamino-L-alanine | CAS Common Chemistry |
| Canonical SMILES | O=C(O)C(N)CNC | CAS Common Chemistry |
| InChI | InChI=1S/C4H10N2O2/c1-6-2-3(5)4(7)8/h3,6H,2,5H2,1H3,(H,7,8)/t3-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=UJVHVMNGOZXSOZ-VKHMYHEASA-N | CAS Common Chemistry |
| Name | β-(N-Methylamino)-L-alanine | CAS Common Chemistry |
| beta-Methylamino-L-alanine | CAS Common Chemistry | |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 75.35 Ų | RDKit |
| LogP | -1.382299999999999 | RDKit |
| -1.3823 | RDKit | |
| Molar Refractivity | 29.537899999999997 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.75 | RDKit |
| Exact Mass | 118.07422756 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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140
120
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20
0 ppm
| 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 = 118.14 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C4H10N2O2.
