(6S)-7-[[2-amino-2-(4-hydroxyphenyl)acetyl]amino]-3-[[chloro-(2,2-dichloroacetyl)carbamoyl]oxymethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C19H17Cl3N4O8S — CID 54344282

About (6S)-7-[[2-amino-2-(4-hydroxyphenyl)acetyl]amino]-3-[[chloro-(2,2-dichloroacetyl)carbamoyl]oxymethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6S)-7-[[2-amino-2-(4-hydroxyphenyl)acetyl]amino]-3-[[chloro-(2,2-dichloroacetyl)carbamoyl]oxymethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 54344282) has the molecular formula C19H17Cl3N4O8S and a molecular weight of 567.79 g/mol. Its IUPAC name is (6S)-7-[[2-amino-2-(4-hydroxyphenyl)acetyl]amino]-3-[[chloro-(2,2-dichloroacetyl)carbamoyl]oxymethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6S)-7-[[2-amino-2-(4-hydroxyphenyl)acetyl]amino]-3-[[chloro-(2,2-dichloroacetyl)carbamoyl]oxymethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 54344282
• Molecular Formula: C19H17Cl3N4O8S
• Molecular Weight: 567.79 g/mol
• Exact Mass: 565.98
• IUPAC Name: (6S)-7-[[2-amino-2-(4-hydroxyphenyl)acetyl]amino]-3-[[chloro-(2,2-dichloroacetyl)carbamoyl]oxymethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: NC(C(=O)NC1C(=O)N2C(C(=O)O)=C(COC(=O)N(Cl)C(=O)C(Cl)Cl)CS[C@@H]12)c1ccc(O)cc1
• InChI: InChI=1S/C19H17Cl3N4O8S/c20-13(21)16(30)26(22)19(33)34-5-8-6-35-17-11(15(29)25(17)12(8)18(31)32)24-14(28)10(23)7-1-3-9(27)4-2-7/h1-4,10-11,13,17,27H,5-6,23H2,(H,24,28)(H,31,32)/t10?,11?,17-/m0/s1
• InChIKey: UBEHMPNKHLHSLL-IGCAFJPESA-N
• XLogP: 1.05
• TPSA: 179.57 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	567.79
LogP ≤ 5	1.05
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6S)-7-[[2-amino-2-(4-hydroxyphenyl)acetyl]amino]-3-[[chloro-(2,2-dichloroacetyl)carbamoyl]oxymethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6S)-7-[[2-amino-2-(4-hydroxyphenyl)acetyl]amino]-3-[[chloro-(2,2-dichloroacetyl)carbamoyl]oxymethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 54344282) is (6S)-7-[[2-amino-2-(4-hydroxyphenyl)acetyl]amino]-3-[[chloro-(2,2-dichloroacetyl)carbamoyl]oxymethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (6S)-7-[[2-amino-2-(4-hydroxyphenyl)acetyl]amino]-3-[[chloro-(2,2-dichloroacetyl)carbamoyl]oxymethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6S)-7-[[2-amino-2-(4-hydroxyphenyl)acetyl]amino]-3-[[chloro-(2,2-dichloroacetyl)carbamoyl]oxymethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is NC(C(=O)NC1C(=O)N2C(C(=O)O)=C(COC(=O)N(Cl)C(=O)C(Cl)Cl)CS[C@@H]12)c1ccc(O)cc1.

What is the InChIKey of (6S)-7-[[2-amino-2-(4-hydroxyphenyl)acetyl]amino]-3-[[chloro-(2,2-dichloroacetyl)carbamoyl]oxymethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is UBEHMPNKHLHSLL-IGCAFJPESA-N. The full InChI is InChI=1S/C19H17Cl3N4O8S/c20-13(21)16(30)26(22)19(33)34-5-8-6-35-17-11(15(29)25(17)12(8)18(31)32)24-14(28)10(23)7-1-3-9(27)4-2-7/h1-4,10-11,13,17,27H,5-6,23H2,(H,24,28)(H,31,32)/t10?,11?,17-/m0/s1.

What are the key properties of (6S)-7-[[2-amino-2-(4-hydroxyphenyl)acetyl]amino]-3-[[chloro-(2,2-dichloroacetyl)carbamoyl]oxymethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6S)-7-[[2-amino-2-(4-hydroxyphenyl)acetyl]amino]-3-[[chloro-(2,2-dichloroacetyl)carbamoyl]oxymethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 567.79 g/mol, XLogP of 1.05, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-7-[[2-amino-2-(4-hydroxyphenyl)acetyl]amino]-3-[[chloro-(2,2-dichloroacetyl)carbamoyl]oxymethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 54344282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).