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Molecule
3-Amino-N-[(Phenylmethoxy)Carbonyl]-D-Alanine
CAS: 62234-37-1 · C11H14N2O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 62234-37-1
- Molecular Formula
- C11H14N2O4
- Molecular Mass
- 238.24 g/mol
Identifiers
CAS Registry Number
62234-37-1
SMILES
NC[C@@H](N=C(O)OCc1ccccc1)C(=O)O
InChI Key
FOXRXVSTFGNURG-SECBINFHSA-N
InChI
InChI=1S/C11H14N2O4/c12-6-9(10(14)15)13-11(16)17-7-8-4-2-1-3-5-8/h1-5,9H,6-7,12H2,(H,13,16)(H,14,15)/t9-/m1/s1
Names and Synonyms
- 3-Amino-N-[(Phenylmethoxy)Carbonyl]-D-Alanine Synonym
- D-Alanine, 3-amino-N-[(phenylmethoxy)carbonyl]- Synonym
- 3-Amino-N-[(phenylmethoxy)carbonyl]-D-alanine Synonym
- (R)-3-Amino-2-benzyloxycarbonylaminopropanoic acid Synonym
- (2R)-3-Amino-2-(phenylmethoxycarbonylamino)propanoic acid Synonym
- (R)-3-Amino-2-(((benzyloxy)carbonyl)amino)propanoic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 238.24 g/mol | CAS Common Chemistry |
| 238.243 g/mol | RDKit | |
| Canonical SMILES | O=C(OCC=1C=CC=CC1)NC(C(=O)O)CN | CAS Common Chemistry |
| InChI | InChI=1S/C11H14N2O4/c12-6-9(10(14)15)13-11(16)17-7-8-4-2-1-3-5-8/h1-5,9H,6-7,12H2,(H,13,16)(H,14,15)/t9-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=FOXRXVSTFGNURG-SECBINFHSA-N | CAS Common Chemistry |
| Melting Point | 205-208 °C | CAS Common Chemistry |
| Name | 3-Amino-N-[(phenylmethoxy)carbonyl]-D-alanine | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 105.14 Ų | RDKit |
| LogP | 0.5290999999999997 | RDKit |
| 0.5291 | RDKit | |
| Molar Refractivity | 61.77300000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2727 | RDKit |
| 0.27 | chempirical lib | |
| Exact Mass | 238.095356928 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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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.
External Resources
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MW = 238.24 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C11H14N2O4.
