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Molecule
(2R)-2-(4-Hydroxyphenyl)Glycyl-N-[(2S,5R,6R)-2-Carboxy-3,3-Dimethyl-7-Oxo-4-Thia-1-Azabicyclo[3.2.0]Hept-6-Yl]-(2R)-2-(4-Hydroxyphenyl)Glycinamide
CAS: 188112-75-6 · C24H26N4O7S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 188112-75-6
- Molecular Formula
- C24H26N4O7S
- Molecular Mass
- 514.56 g/mol
Identifiers
CAS Registry Number
188112-75-6
SMILES
CC1(C)S[C@@H]2[C@H](N=C(O)[C@H](N=C(O)[C@H](N)c3ccc(O)cc3)c3ccc(O)cc3)C(=O)N2[C@H]1C(=O)O
InChI Key
IWGQIIQKNORCPQ-OSAVLUCMSA-N
InChI
InChI=1S/C24H26N4O7S/c1-24(2)18(23(34)35)28-21(33)17(22(28)36-24)27-20(32)16(12-5-9-14(30)10-6-12)26-19(31)15(25)11-3-7-13(29)8-4-11/h3-10,15-18,22,29-30H,25H2,1-2H3,(H,26,31)(H,27,32)(H,34,35)/t15-,16-,17-,18+,22-/m1/s1
Names and Synonyms
- (2R)-2-(4-Hydroxyphenyl)Glycyl-N-[(2S,5R,6R)-2-Carboxy-3,3-Dimethyl-7-Oxo-4-Thia-1-Azabicyclo[3.2.0]Hept-6-Yl]-(2R)-2-(4-Hydroxyphenyl)Glycinamide Systematic Name
- Glycinamide, (2R)-2-(4-hydroxyphenyl)glycyl-N-[(2S,5R,6R)-2-carboxy-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-6-yl]-2-(4-hydroxyphenyl)-, (2R)- Synonym
- (2R)-2-(4-Hydroxyphenyl)glycyl-N-[(2S,5R,6R)-2-carboxy-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-6-yl]-(2R)-2-(4-hydroxyphenyl)glycinamide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 514.56 g/mol | CAS Common Chemistry |
| 514.5600000000003 g/mol | RDKit | |
| 514.553 g/mol | chempirical lib | |
| Canonical SMILES | O=C(O)C1N2C(=O)C(NC(=O)C(NC(=O)C(N)C3=CC=C(O)C=C3)C4=CC=C(O)C=C4)C2SC1(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C24H26N4O7S/c1-24(2)18(23(34)35)28-21(33)17(22(28)36-24)27-20(32)16(12-5-9-14(30)10-6-12)26-19(31)15(25)11-3-7-13(29)8-4-11/h3-10,15-18,22,29-30H,25H2,1-2H3,(H,26,31)(H,27,32)(H,34,35)/t15-,16-,17-,18+,22-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=IWGQIIQKNORCPQ-OSAVLUCMSA-N | CAS Common Chemistry |
| Name | (2R)-2-(4-Hydroxyphenyl)glycyl-N-[(2S,5R,6R)-2-carboxy-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-6-yl]-(2R)-2-(4-hydroxyphenyl)glycinamide | CAS Common Chemistry |
| Heavy Atom Count | 36 | RDKit |
| Hydrogen Bond Acceptors | 8 | RDKit |
| Hydrogen Bond Donors | 6 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 189.26999999999998 Ų | RDKit |
| 189.27 Ų | RDKit | |
| LogP | 2.2674 | RDKit |
| 2.42 | chempirical lib | |
| Molar Refractivity | 133.5264 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| 0.33 | chempirical lib | |
| Exact Mass | 514.1522201719999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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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.
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MW = 514.56 g/mol. Edit any field — others recompute live.
