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Molecule
(Αr)-Α-[(Methoxycarbonyl)Amino]Benzeneacetic Acid
CAS: 50890-96-5 · C10H11NO4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 50890-96-5
- Molecular Formula
- C10H11NO4
- Molecular Mass
- 209.20 g/mol
Identifiers
CAS Registry Number
50890-96-5
SMILES
COC(O)=N[C@@H](C(=O)O)c1ccccc1
InChI Key
GOJLQSAREKTKPT-MRVPVSSYSA-N
InChI
InChI=1S/C10H11NO4/c1-15-10(14)11-8(9(12)13)7-5-3-2-4-6-7/h2-6,8H,1H3,(H,11,14)(H,12,13)/t8-/m1/s1
Names and Synonyms
- (Αr)-Α-[(Methoxycarbonyl)Amino]Benzeneacetic Acid Synonym
- Benzeneacetic acid, α-[(methoxycarbonyl)amino]-, (αR)- Synonym
- Benzeneacetic acid, α-[(methoxycarbonyl)amino]-, (R)- Synonym
- (αR)-α-[(Methoxycarbonyl)amino]benzeneacetic acid Synonym
- N-Methoxycarbonyl-D-phenylglycine Synonym
- (R)-2-(Methoxycarbonylamino)-2-phenylacetic acid Synonym
- (R)-2-((Methoxycarbonyl)amino)-2-phenylacetic acid Synonym
- (R)-2-(Methoxycarbonylamino)-2-phenylethanoic acid Synonym
- (2R)-2-(Methoxycarbonylamino)-2-phenylacetic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 209.20 g/mol | CAS Common Chemistry |
| 209.20100000000002 g/mol | RDKit | |
| 209.201 g/mol | RDKit | |
| Canonical SMILES | O=C(OC)NC(C(=O)O)C=1C=CC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C10H11NO4/c1-15-10(14)11-8(9(12)13)7-5-3-2-4-6-7/h2-6,8H,1H3,(H,11,14)(H,12,13)/t8-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=GOJLQSAREKTKPT-MRVPVSSYSA-N | CAS Common Chemistry |
| Name | (αR)-α-[(Methoxycarbonyl)amino]benzeneacetic acid | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 79.12 Ų | RDKit |
| LogP | 1.3727 | RDKit |
| Molar Refractivity | 53.891600000000025 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2 | RDKit |
| Exact Mass | 209.068807832 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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5
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3
2
1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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.
External Resources
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MW = 209.20 g/mol. Edit any field — others recompute live.
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