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Molecule
Bacampicillin
CAS: 50972-17-3 · C21H27N3O7S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 50972-17-3
- Molecular Formula
- C21H27N3O7S
- Molecular Mass
- 465.53 g/mol
Identifiers
CAS Registry Number
50972-17-3
SMILES
CCOC(=O)OC(C)OC(=O)[C@@H]1N2C(=O)[C@@H](N=C(O)[C@H](N)c3ccccc3)[C@H]2SC1(C)C
InChI Key
PFOLLRNADZZWEX-FFGRCDKISA-N
InChI
InChI=1S/C21H27N3O7S/c1-5-29-20(28)31-11(2)30-19(27)15-21(3,4)32-18-14(17(26)24(15)18)23-16(25)13(22)12-9-7-6-8-10-12/h6-11,13-15,18H,5,22H2,1-4H3,(H,23,25)/t11?,13-,14-,15+,18-/m1/s1
Names and Synonyms
- Bacampicillin Synonym
- 4-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid, 6-[[(2R)-2-amino-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-, 1-[(ethoxycarbonyl)oxy]ethyl ester, (2S,5R,6R)- Synonym
- 4-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid, 6-[(aminophenylacetyl)amino]-3,3-dimethyl-7-oxo-, 1-[(ethoxycarbonyl)oxy]ethyl ester, [2S-[2α,5α,6β(S*)]]- Synonym
- 4-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid, 6-[[(2R)-aminophenylacetyl]amino]-3,3-dimethyl-7-oxo-, 1-[(ethoxycarbonyl)oxy]ethyl ester, (2S,5R,6R)- Synonym
- Bacampicillin Synonym
- Carampicillin Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 465.53 g/mol | CAS Common Chemistry |
| 465.52800000000013 g/mol | RDKit | |
| 465.528 g/mol | RDKit | |
| 465.521 g/mol | chempirical lib | |
| Canonical SMILES | O=C(OCC)OC(OC(=O)C1N2C(=O)C(NC(=O)C(N)C=3C=CC=CC3)C2SC1(C)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C21H27N3O7S/c1-5-29-20(28)31-11(2)30-19(27)15-21(3,4)32-18-14(17(26)24(15)18)23-16(25)13(22)12-9-7-6-8-10-12/h6-11,13-15,18H,5,22H2,1-4H3,(H,23,25)/t11?,13-,14-,15+,18-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=PFOLLRNADZZWEX-FFGRCDKISA-N | CAS Common Chemistry |
| Name | Bacampicillin | CAS Common Chemistry |
| Heavy Atom Count | 32 | RDKit |
| Hydrogen Bond Acceptors | 9 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 140.75000000000003 Ų | RDKit |
| 140.75 Ų | RDKit | |
| LogP | 2.1361000000000008 | RDKit |
| 2.1361 | RDKit | |
| Molar Refractivity | 116.97520000000003 cm³/mol | RDKit |
| Formal Charge | 0 | chempirical lib |
| Ring Count | 3 | RDKit |
| Fraction Csp3 | 0.5238 | RDKit |
| 0.52 | chempirical lib | |
| Exact Mass | 465.15697120400006 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
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40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 465.53 g/mol. Edit any field — others recompute live.
