(6R,7R)-7-[[(2R)-2-amino-2-(4-hydroxyphenyl)acetyl]amino]-5,8-dioxo-3-[(E)-prop-1-enyl]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C18H19N3O6S — CID 170456237

About (6R,7R)-7-[[(2R)-2-amino-2-(4-hydroxyphenyl)acetyl]amino]-5,8-dioxo-3-[(E)-prop-1-enyl]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R,7R)-7-[[(2R)-2-amino-2-(4-hydroxyphenyl)acetyl]amino]-5,8-dioxo-3-[(E)-prop-1-enyl]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 170456237) has the molecular formula C18H19N3O6S and a molecular weight of 405.43 g/mol. Its IUPAC name is (6R,7R)-7-[[(2R)-2-amino-2-(4-hydroxyphenyl)acetyl]amino]-5,8-dioxo-3-[(E)-prop-1-enyl]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6R,7R)-7-[[(2R)-2-amino-2-(4-hydroxyphenyl)acetyl]amino]-5,8-dioxo-3-[(E)-prop-1-enyl]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 170456237
• Molecular Formula: C18H19N3O6S
• Molecular Weight: 405.43 g/mol
• Exact Mass: 405.10
• IUPAC Name: (6R,7R)-7-[[(2R)-2-amino-2-(4-hydroxyphenyl)acetyl]amino]-5,8-dioxo-3-[(E)-prop-1-enyl]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: C/C=C/C1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H](N)c3ccc(O)cc3)[C@H]2S(=O)C1
• InChI: InChI=1S/C18H19N3O6S/c1-2-3-10-8-28(27)17-13(16(24)21(17)14(10)18(25)26)20-15(23)12(19)9-4-6-11(22)7-5-9/h2-7,12-13,17,22H,8,19H2,1H3,(H,20,23)(H,25,26)/b3-2+/t12-,13-,17-,28?/m1/s1
• InChIKey: YMQHVHVFANZADM-YFQQXEQYSA-N
• XLogP: -0.28
• TPSA: 150.03 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	405.43
LogP ≤ 5	-0.28
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (6R,7R)-7-[[(2R)-2-amino-2-(4-hydroxyphenyl)acetyl]amino]-5,8-dioxo-3-[(E)-prop-1-enyl]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6R,7R)-7-[[(2R)-2-amino-2-(4-hydroxyphenyl)acetyl]amino]-5,8-dioxo-3-[(E)-prop-1-enyl]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 170456237) is (6R,7R)-7-[[(2R)-2-amino-2-(4-hydroxyphenyl)acetyl]amino]-5,8-dioxo-3-[(E)-prop-1-enyl]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (6R,7R)-7-[[(2R)-2-amino-2-(4-hydroxyphenyl)acetyl]amino]-5,8-dioxo-3-[(E)-prop-1-enyl]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6R,7R)-7-[[(2R)-2-amino-2-(4-hydroxyphenyl)acetyl]amino]-5,8-dioxo-3-[(E)-prop-1-enyl]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is C/C=C/C1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H](N)c3ccc(O)cc3)[C@H]2S(=O)C1.

What is the InChIKey of (6R,7R)-7-[[(2R)-2-amino-2-(4-hydroxyphenyl)acetyl]amino]-5,8-dioxo-3-[(E)-prop-1-enyl]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is YMQHVHVFANZADM-YFQQXEQYSA-N. The full InChI is InChI=1S/C18H19N3O6S/c1-2-3-10-8-28(27)17-13(16(24)21(17)14(10)18(25)26)20-15(23)12(19)9-4-6-11(22)7-5-9/h2-7,12-13,17,22H,8,19H2,1H3,(H,20,23)(H,25,26)/b3-2+/t12-,13-,17-,28?/m1/s1.

What are the key properties of (6R,7R)-7-[[(2R)-2-amino-2-(4-hydroxyphenyl)acetyl]amino]-5,8-dioxo-3-[(E)-prop-1-enyl]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6R,7R)-7-[[(2R)-2-amino-2-(4-hydroxyphenyl)acetyl]amino]-5,8-dioxo-3-[(E)-prop-1-enyl]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 405.43 g/mol, XLogP of -0.28, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,7R)-7-[[(2R)-2-amino-2-(4-hydroxyphenyl)acetyl]amino]-5,8-dioxo-3-[(E)-prop-1-enyl]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 170456237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).