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

C16H19N3O5S — CID 170454754

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

(2S,5R,6R)-6-[[(2R)-2-amino-2-phenylacetyl]amino]-3-(hydroxymethyl)-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (PubChem CID 170454754) has the molecular formula C16H19N3O5S and a molecular weight of 365.41 g/mol. Its IUPAC name is (2S,5R,6R)-6-[[(2R)-2-amino-2-phenylacetyl]amino]-3-(hydroxymethyl)-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S,5R,6R)-6-[[(2R)-2-amino-2-phenylacetyl]amino]-3-(hydroxymethyl)-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
• PubChem CID: 170454754
• Molecular Formula: C16H19N3O5S
• Molecular Weight: 365.41 g/mol
• Exact Mass: 365.10
• IUPAC Name: (2S,5R,6R)-6-[[(2R)-2-amino-2-phenylacetyl]amino]-3-(hydroxymethyl)-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
• SMILES: CC1(CO)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(=O)O
• InChI: InChI=1S/C16H19N3O5S/c1-16(7-20)11(15(23)24)19-13(22)10(14(19)25-16)18-12(21)9(17)8-5-3-2-4-6-8/h2-6,9-11,14,20H,7,17H2,1H3,(H,18,21)(H,23,24)/t9-,10-,11+,14-,16?/m1/s1
• InChIKey: HVYKMNKBJKOGPP-CYMCBZLMSA-N
• XLogP: -0.71
• TPSA: 132.96 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	365.41
LogP ≤ 5	-0.71
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of (2S,5R,6R)-6-[[(2R)-2-amino-2-phenylacetyl]amino]-3-(hydroxymethyl)-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (CID 170454754) is (2S,5R,6R)-6-[[(2R)-2-amino-2-phenylacetyl]amino]-3-(hydroxymethyl)-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.

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

The canonical SMILES for (2S,5R,6R)-6-[[(2R)-2-amino-2-phenylacetyl]amino]-3-(hydroxymethyl)-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is CC1(CO)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(=O)O.

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

The InChIKey is HVYKMNKBJKOGPP-CYMCBZLMSA-N. The full InChI is InChI=1S/C16H19N3O5S/c1-16(7-20)11(15(23)24)19-13(22)10(14(19)25-16)18-12(21)9(17)8-5-3-2-4-6-8/h2-6,9-11,14,20H,7,17H2,1H3,(H,18,21)(H,23,24)/t9-,10-,11+,14-,16?/m1/s1.

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

(2S,5R,6R)-6-[[(2R)-2-amino-2-phenylacetyl]amino]-3-(hydroxymethyl)-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid has a molecular weight of 365.41 g/mol, XLogP of -0.71, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,5R,6R)-6-[[(2R)-2-amino-2-phenylacetyl]amino]-3-(hydroxymethyl)-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is sourced from PubChem (CID 170454754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).