(2S,5R,6R)-6-[acetyl-[(2R)-2-amino-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

C18H21N3O5S — CID 170456020

About (2S,5R,6R)-6-[acetyl-[(2R)-2-amino-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

(2S,5R,6R)-6-[acetyl-[(2R)-2-amino-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (PubChem CID 170456020) has the molecular formula C18H21N3O5S and a molecular weight of 391.45 g/mol. Its IUPAC name is (2S,5R,6R)-6-[acetyl-[(2R)-2-amino-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S,5R,6R)-6-[acetyl-[(2R)-2-amino-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
• PubChem CID: 170456020
• Molecular Formula: C18H21N3O5S
• Molecular Weight: 391.45 g/mol
• Exact Mass: 391.12
• IUPAC Name: (2S,5R,6R)-6-[acetyl-[(2R)-2-amino-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
• SMILES: CC(=O)N(C(=O)[C@H](N)c1ccccc1)[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O
• InChI: InChI=1S/C18H21N3O5S/c1-9(22)20(14(23)11(19)10-7-5-4-6-8-10)12-15(24)21-13(17(25)26)18(2,3)27-16(12)21/h4-8,11-13,16H,19H2,1-3H3,(H,25,26)/t11-,12-,13+,16-/m1/s1
• InChIKey: WIFTWBVOOWMVIE-NFFDBFGFSA-N
• XLogP: 0.58
• TPSA: 121.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	391.45
LogP ≤ 5	0.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S,5R,6R)-6-[acetyl-[(2R)-2-amino-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?

The IUPAC name of (2S,5R,6R)-6-[acetyl-[(2R)-2-amino-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (CID 170456020) is (2S,5R,6R)-6-[acetyl-[(2R)-2-amino-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.

What is the SMILES notation for (2S,5R,6R)-6-[acetyl-[(2R)-2-amino-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?

The canonical SMILES for (2S,5R,6R)-6-[acetyl-[(2R)-2-amino-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is CC(=O)N(C(=O)[C@H](N)c1ccccc1)[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O.

What is the InChIKey of (2S,5R,6R)-6-[acetyl-[(2R)-2-amino-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?

The InChIKey is WIFTWBVOOWMVIE-NFFDBFGFSA-N. The full InChI is InChI=1S/C18H21N3O5S/c1-9(22)20(14(23)11(19)10-7-5-4-6-8-10)12-15(24)21-13(17(25)26)18(2,3)27-16(12)21/h4-8,11-13,16H,19H2,1-3H3,(H,25,26)/t11-,12-,13+,16-/m1/s1.

What are the key properties of (2S,5R,6R)-6-[acetyl-[(2R)-2-amino-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?

(2S,5R,6R)-6-[acetyl-[(2R)-2-amino-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid has a molecular weight of 391.45 g/mol, XLogP of 0.58, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,5R,6R)-6-[acetyl-[(2R)-2-amino-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is sourced from PubChem (CID 170456020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).