Back to Search
Molecule
Ampicillin
CAS: 69-53-4 · C16H19N3O4S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 69-53-4
- Molecular Formula
- C16H19N3O4S
- Molecular Mass
- 349.41 g/mol
Identifiers
CAS Registry Number
69-53-4
SMILES
CC1(C)S[C@@H]2[C@H](N=C(O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(=O)O
InChI Key
AVKUERGKIZMTKX-NJBDSQKTSA-N
InChI
InChI=1S/C16H19N3O4S/c1-16(2)11(15(22)23)19-13(21)10(14(19)24-16)18-12(20)9(17)8-6-4-3-5-7-8/h3-7,9-11,14H,17H2,1-2H3,(H,18,20)(H,22,23)/t9-,10-,11+,14-/m1/s1
Names and Synonyms
- Ampicillin Common Name
- Pentrexyl Synonym
- Totacillin Synonym
- 4-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid, 6-[[(2R)-2-amino-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-, (2S,5R,6R)- Synonym
- 4-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid, 6-(2-amino-2-phenylacetamido)-3,3-dimethyl-7-oxo-, D-(-)- Synonym
- 4-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid, 6-[(aminophenylacetyl)amino]-3,3-dimethyl-7-oxo-, [2S-[2α,5α,6β(S*)]]- Synonym
- 4-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid, 6-(D-2-amino-2-phenylacetamido)-3,3-dimethyl-7-oxo- Synonym
- 4-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid, 6-[[(2R)-aminophenylacetyl]amino]-3,3-dimethyl-7-oxo-, (2S,5R,6R)- Synonym
- (2S,5R,6R)-6-[[(2R)-2-Amino-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid Synonym
- (-)-6-(2-Amino-2-phenylacetamido)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid Synonym
- 6-[D-(-)-α-Aminophenylacetamido]penicillanic acid Synonym
- Ampicillin Synonym
- Binotal Synonym
- Penbritin Synonym
- Viccillin Synonym
- Penicline Synonym
- Aminobenzylpenicillin Synonym
- Omnipen Synonym
- D-(-)-α-Aminobenzylpenicillin Synonym
- D-(-)-α-Aminopenicillin Synonym
- Penbritin paediatric Synonym
- Penbritin syrup Synonym
- Ampicillin acid Synonym
- Penicillin, (aminophenylmethyl)- Synonym
- Ampicillin A Synonym
- Amblosin Synonym
- Amplital Synonym
- Austrapen Synonym
- Britacil Synonym
- BRL 1341 Synonym
- Doktacillin Synonym
- Penbristol Synonym
- Totapen Synonym
- Amfipen Synonym
- Nuvapen Synonym
- Ultrabron Synonym
- Amplisom Synonym
- Ampimed Synonym
- Guicitrina Synonym
- D-Ampicillin Synonym
- D-(-)-Ampicillin Synonym
- 6-[D-(-)-2-Amino-2-phenylacetamido]penicillanic acid Synonym
- Ampicillin anhydrate Synonym
- Wy 5103 Synonym
- Penbrock Synonym
- AY 6108 Synonym
- Semicillin Synonym
- Viccillin S Synonym
- Tolomol Synonym
- D-(-)-6-(α-Aminophenylacetamido)penicillanic acid Synonym
- Ampivet Synonym
- Amotital Synonym
- Roscillin Synonym
- Synpenin Synonym
- Olin Kid Synonym
- Ampisyn Synonym
- Alpen Synonym
- P 50 Synonym
- Bonapicillin Synonym
- Grampenil Synonym
- Copharcilin Synonym
- Ultrabion Synonym
- Ampipenin Synonym
- Totalciclina Synonym
- Ampi-Bol Synonym
- QIDamp Synonym
- Tokiocillin Synonym
- Marisilan Synonym
- Amipenix S Synonym
- Ponecil Synonym
- Adobacillin Synonym
- Campicillin Synonym
- Ficillin Synonym
- Redicilin Synonym
- Ampi-kel Synonym
- Polyflex Synonym
- Polyflex (antibiotic) Synonym
- Ampicilina Synonym
- Bacipen Synonym
- Amipenix Synonym
- Dumopen Synonym
- Albipen Synonym
- Ampitab Synonym
- Domicillin Synonym
- NSC 528986 Synonym
- A-Pen Synonym
- Omnipe Synonym
- Amcillin Synonym
- Reichlin Synonym
- Cincillin Synonym
- Gobemicina Synonym
- Britapen Synonym
- Hiperbiotico Synonym
- Unacim Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 349.41 g/mol | CAS Common Chemistry |
| 349.4120000000001 g/mol | RDKit | |
| 349.412 g/mol | RDKit | |
| 349.405 g/mol | chempirical lib | |
| Canonical SMILES | O=C(O)C1N2C(=O)C(NC(=O)C(N)C=3C=CC=CC3)C2SC1(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C16H19N3O4S/c1-16(2)11(15(22)23)19-13(21)10(14(19)24-16)18-12(20)9(17)8-6-4-3-5-7-8/h3-7,9-11,14H,17H2,1-2H3,(H,18,20)(H,22,23)/t9-,10-,11+,14-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=AVKUERGKIZMTKX-NJBDSQKTSA-N | CAS Common Chemistry |
| Melting Point | 202 °C (decomp) | CAS Common Chemistry |
| Name | Ampicillin | CAS Common Chemistry |
| Heavy Atom Count | 24 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 116.22000000000001 Ų | RDKit |
| 116.22 Ų | RDKit | |
| LogP | 1.1584 | RDKit |
| Molar Refractivity | 90.95000000000006 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4375 | RDKit |
| 0.44 | chempirical lib | |
| Exact Mass | 349.10962708799997 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
6
5
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 |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
Convert
Quick conversion
MW = 349.41 g/mol. Edit any field — others recompute live.
