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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
Names and Synonyms:
3-Amino-N-[(Phenylmethoxy)Carbonyl]-D-Alanine
D-Alanine, 3-amino-N-[(phenylmethoxy)carbonyl]-
3-Amino-N-[(phenylmethoxy)carbonyl]-D-alanine
(R)-3-Amino-2-benzyloxycarbonylaminopropanoic acid
(2R)-3-Amino-2-(phenylmethoxycarbonylamino)propanoic acid
(R)-3-Amino-2-(((benzyloxy)carbonyl)amino)propanoic acid
Identifiers:
SMILES:
NC[C@@H](N=C(O)OCc1ccccc1)C(=O)O
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
Key Properties
Melting Point
205-208 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
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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 |
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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 | 238.24 g/mol | CAS Common Chemistry |
| 238.243 g/mol | RDKit | |
| 238.095356928 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 |
| Molar Refractivity | 61.77300000000002 | RDKit |
