(6S)-3-[2-carboxy-1-(2H-tetrazol-5-ylsulfanyl)ethyl]-7-[[2-hydroxy-2-(2-methoxyphenyl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C20H20N6O8S2 — CID 22809039

About (6S)-3-[2-carboxy-1-(2H-tetrazol-5-ylsulfanyl)ethyl]-7-[[2-hydroxy-2-(2-methoxyphenyl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6S)-3-[2-carboxy-1-(2H-tetrazol-5-ylsulfanyl)ethyl]-7-[[2-hydroxy-2-(2-methoxyphenyl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 22809039) has the molecular formula C20H20N6O8S2 and a molecular weight of 536.55 g/mol. Its IUPAC name is (6S)-3-[2-carboxy-1-(2H-tetrazol-5-ylsulfanyl)ethyl]-7-[[2-hydroxy-2-(2-methoxyphenyl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6S)-3-[2-carboxy-1-(2H-tetrazol-5-ylsulfanyl)ethyl]-7-[[2-hydroxy-2-(2-methoxyphenyl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 22809039
• Molecular Formula: C20H20N6O8S2
• Molecular Weight: 536.55 g/mol
• Exact Mass: 536.08
• IUPAC Name: (6S)-3-[2-carboxy-1-(2H-tetrazol-5-ylsulfanyl)ethyl]-7-[[2-hydroxy-2-(2-methoxyphenyl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: COc1ccccc1C(O)C(=O)NC1C(=O)N2C(C(=O)O)=C(C(CC(=O)O)Sc3nn[nH]n3)CS[C@@H]12
• InChI: InChI=1S/C20H20N6O8S2/c1-34-10-5-3-2-4-8(10)15(29)16(30)21-13-17(31)26-14(19(32)33)9(7-35-18(13)26)11(6-12(27)28)36-20-22-24-25-23-20/h2-5,11,13,15,18,29H,6-7H2,1H3,(H,21,30)(H,27,28)(H,32,33)(H,22,23,24,25)/t11?,13?,15?,18-/m0/s1
• InChIKey: LPYLSDKLHCRBDT-NNIVULJMSA-N
• XLogP: -0.38
• TPSA: 207.93 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.55
LogP ≤ 5	-0.38
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (6S)-3-[2-carboxy-1-(2H-tetrazol-5-ylsulfanyl)ethyl]-7-[[2-hydroxy-2-(2-methoxyphenyl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6S)-3-[2-carboxy-1-(2H-tetrazol-5-ylsulfanyl)ethyl]-7-[[2-hydroxy-2-(2-methoxyphenyl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 22809039) is (6S)-3-[2-carboxy-1-(2H-tetrazol-5-ylsulfanyl)ethyl]-7-[[2-hydroxy-2-(2-methoxyphenyl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (6S)-3-[2-carboxy-1-(2H-tetrazol-5-ylsulfanyl)ethyl]-7-[[2-hydroxy-2-(2-methoxyphenyl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6S)-3-[2-carboxy-1-(2H-tetrazol-5-ylsulfanyl)ethyl]-7-[[2-hydroxy-2-(2-methoxyphenyl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is COc1ccccc1C(O)C(=O)NC1C(=O)N2C(C(=O)O)=C(C(CC(=O)O)Sc3nn[nH]n3)CS[C@@H]12.

What is the InChIKey of (6S)-3-[2-carboxy-1-(2H-tetrazol-5-ylsulfanyl)ethyl]-7-[[2-hydroxy-2-(2-methoxyphenyl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is LPYLSDKLHCRBDT-NNIVULJMSA-N. The full InChI is InChI=1S/C20H20N6O8S2/c1-34-10-5-3-2-4-8(10)15(29)16(30)21-13-17(31)26-14(19(32)33)9(7-35-18(13)26)11(6-12(27)28)36-20-22-24-25-23-20/h2-5,11,13,15,18,29H,6-7H2,1H3,(H,21,30)(H,27,28)(H,32,33)(H,22,23,24,25)/t11?,13?,15?,18-/m0/s1.

What are the key properties of (6S)-3-[2-carboxy-1-(2H-tetrazol-5-ylsulfanyl)ethyl]-7-[[2-hydroxy-2-(2-methoxyphenyl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6S)-3-[2-carboxy-1-(2H-tetrazol-5-ylsulfanyl)ethyl]-7-[[2-hydroxy-2-(2-methoxyphenyl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 536.55 g/mol, XLogP of -0.38, 10 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-3-[2-carboxy-1-(2H-tetrazol-5-ylsulfanyl)ethyl]-7-[[2-hydroxy-2-(2-methoxyphenyl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 22809039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).