(6R)-7-[(2-amino-2-phenylacetyl)amino]-3-[(4-methyl-1,3-oxazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C20H20N4O5S2 — CID 70542817

About (6R)-7-[(2-amino-2-phenylacetyl)amino]-3-[(4-methyl-1,3-oxazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R)-7-[(2-amino-2-phenylacetyl)amino]-3-[(4-methyl-1,3-oxazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 70542817) has the molecular formula C20H20N4O5S2 and a molecular weight of 460.54 g/mol. Its IUPAC name is (6R)-7-[(2-amino-2-phenylacetyl)amino]-3-[(4-methyl-1,3-oxazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6R)-7-[(2-amino-2-phenylacetyl)amino]-3-[(4-methyl-1,3-oxazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 70542817
• Molecular Formula: C20H20N4O5S2
• Molecular Weight: 460.54 g/mol
• Exact Mass: 460.09
• IUPAC Name: (6R)-7-[(2-amino-2-phenylacetyl)amino]-3-[(4-methyl-1,3-oxazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: Cc1coc(SCC2=C(C(=O)O)N3C(=O)C(NC(=O)C(N)c4ccccc4)[C@H]3SC2)n1
• InChI: InChI=1S/C20H20N4O5S2/c1-10-7-29-20(22-10)31-9-12-8-30-18-14(17(26)24(18)15(12)19(27)28)23-16(25)13(21)11-5-3-2-4-6-11/h2-7,13-14,18H,8-9,21H2,1H3,(H,23,25)(H,27,28)/t13?,14?,18-/m1/s1
• InChIKey: GJUZSDZJXKDVEZ-WTNGLUPJSA-N
• XLogP: 1.51
• TPSA: 138.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	460.54
LogP ≤ 5	1.51
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (6R)-7-[(2-amino-2-phenylacetyl)amino]-3-[(4-methyl-1,3-oxazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6R)-7-[(2-amino-2-phenylacetyl)amino]-3-[(4-methyl-1,3-oxazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 70542817) is (6R)-7-[(2-amino-2-phenylacetyl)amino]-3-[(4-methyl-1,3-oxazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (6R)-7-[(2-amino-2-phenylacetyl)amino]-3-[(4-methyl-1,3-oxazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6R)-7-[(2-amino-2-phenylacetyl)amino]-3-[(4-methyl-1,3-oxazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is Cc1coc(SCC2=C(C(=O)O)N3C(=O)C(NC(=O)C(N)c4ccccc4)[C@H]3SC2)n1.

What is the InChIKey of (6R)-7-[(2-amino-2-phenylacetyl)amino]-3-[(4-methyl-1,3-oxazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is GJUZSDZJXKDVEZ-WTNGLUPJSA-N. The full InChI is InChI=1S/C20H20N4O5S2/c1-10-7-29-20(22-10)31-9-12-8-30-18-14(17(26)24(18)15(12)19(27)28)23-16(25)13(21)11-5-3-2-4-6-11/h2-7,13-14,18H,8-9,21H2,1H3,(H,23,25)(H,27,28)/t13?,14?,18-/m1/s1.

What are the key properties of (6R)-7-[(2-amino-2-phenylacetyl)amino]-3-[(4-methyl-1,3-oxazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6R)-7-[(2-amino-2-phenylacetyl)amino]-3-[(4-methyl-1,3-oxazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 460.54 g/mol, XLogP of 1.51, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-7-[(2-amino-2-phenylacetyl)amino]-3-[(4-methyl-1,3-oxazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 70542817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).