(6S)-7-[[2-amino-2-[4-(hydroxymethyl)phenyl]acetyl]amino]-3-[2-carboxy-1-(2H-tetrazol-5-ylsulfanyl)ethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C20H21N7O7S2 — CID 22818282

About (6S)-7-[[2-amino-2-[4-(hydroxymethyl)phenyl]acetyl]amino]-3-[2-carboxy-1-(2H-tetrazol-5-ylsulfanyl)ethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6S)-7-[[2-amino-2-[4-(hydroxymethyl)phenyl]acetyl]amino]-3-[2-carboxy-1-(2H-tetrazol-5-ylsulfanyl)ethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 22818282) has the molecular formula C20H21N7O7S2 and a molecular weight of 535.56 g/mol. Its IUPAC name is (6S)-7-[[2-amino-2-[4-(hydroxymethyl)phenyl]acetyl]amino]-3-[2-carboxy-1-(2H-tetrazol-5-ylsulfanyl)ethyl]-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-(hydroxymethyl)phenyl]acetyl]amino]-3-[2-carboxy-1-(2H-tetrazol-5-ylsulfanyl)ethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 22818282
• Molecular Formula: C20H21N7O7S2
• Molecular Weight: 535.56 g/mol
• Exact Mass: 535.09
• IUPAC Name: (6S)-7-[[2-amino-2-[4-(hydroxymethyl)phenyl]acetyl]amino]-3-[2-carboxy-1-(2H-tetrazol-5-ylsulfanyl)ethyl]-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(C(CC(=O)O)Sc3nn[nH]n3)CS[C@@H]12)c1ccc(CO)cc1
• InChI: InChI=1S/C20H21N7O7S2/c21-13(9-3-1-8(6-28)2-4-9)16(31)22-14-17(32)27-15(19(33)34)10(7-35-18(14)27)11(5-12(29)30)36-20-23-25-26-24-20/h1-4,11,13-14,18,28H,5-7,21H2,(H,22,31)(H,29,30)(H,33,34)(H,23,24,25,26)/t11?,13?,14?,18-/m0/s1
• InChIKey: XKBXXIGKYJJNNI-CRAIEBPESA-N
• XLogP: -0.93
• TPSA: 224.72 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	535.56
LogP ≤ 5	-0.93
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (6S)-7-[[2-amino-2-[4-(hydroxymethyl)phenyl]acetyl]amino]-3-[2-carboxy-1-(2H-tetrazol-5-ylsulfanyl)ethyl]-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-(hydroxymethyl)phenyl]acetyl]amino]-3-[2-carboxy-1-(2H-tetrazol-5-ylsulfanyl)ethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 22818282) is (6S)-7-[[2-amino-2-[4-(hydroxymethyl)phenyl]acetyl]amino]-3-[2-carboxy-1-(2H-tetrazol-5-ylsulfanyl)ethyl]-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-(hydroxymethyl)phenyl]acetyl]amino]-3-[2-carboxy-1-(2H-tetrazol-5-ylsulfanyl)ethyl]-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-(hydroxymethyl)phenyl]acetyl]amino]-3-[2-carboxy-1-(2H-tetrazol-5-ylsulfanyl)ethyl]-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(C(CC(=O)O)Sc3nn[nH]n3)CS[C@@H]12)c1ccc(CO)cc1.

What is the InChIKey of (6S)-7-[[2-amino-2-[4-(hydroxymethyl)phenyl]acetyl]amino]-3-[2-carboxy-1-(2H-tetrazol-5-ylsulfanyl)ethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is XKBXXIGKYJJNNI-CRAIEBPESA-N. The full InChI is InChI=1S/C20H21N7O7S2/c21-13(9-3-1-8(6-28)2-4-9)16(31)22-14-17(32)27-15(19(33)34)10(7-35-18(14)27)11(5-12(29)30)36-20-23-25-26-24-20/h1-4,11,13-14,18,28H,5-7,21H2,(H,22,31)(H,29,30)(H,33,34)(H,23,24,25,26)/t11?,13?,14?,18-/m0/s1.

What are the key properties of (6S)-7-[[2-amino-2-[4-(hydroxymethyl)phenyl]acetyl]amino]-3-[2-carboxy-1-(2H-tetrazol-5-ylsulfanyl)ethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6S)-7-[[2-amino-2-[4-(hydroxymethyl)phenyl]acetyl]amino]-3-[2-carboxy-1-(2H-tetrazol-5-ylsulfanyl)ethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 535.56 g/mol, XLogP of -0.93, 10 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-7-[[2-amino-2-[4-(hydroxymethyl)phenyl]acetyl]amino]-3-[2-carboxy-1-(2H-tetrazol-5-ylsulfanyl)ethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 22818282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).