(6R,7S)-7-[[3-carboxy-2-(4-hydroxyphenyl)propanoyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C20H20N6O8S — CID 58877415

About (6R,7S)-7-[[3-carboxy-2-(4-hydroxyphenyl)propanoyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R,7S)-7-[[3-carboxy-2-(4-hydroxyphenyl)propanoyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 58877415) has the molecular formula C20H20N6O8S and a molecular weight of 504.48 g/mol. Its IUPAC name is (6R,7S)-7-[[3-carboxy-2-(4-hydroxyphenyl)propanoyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6R,7S)-7-[[3-carboxy-2-(4-hydroxyphenyl)propanoyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 58877415
• Molecular Formula: C20H20N6O8S
• Molecular Weight: 504.48 g/mol
• Exact Mass: 504.11
• IUPAC Name: (6R,7S)-7-[[3-carboxy-2-(4-hydroxyphenyl)propanoyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: Cn1nnnc1SCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)C(CC(=O)O)c3ccc(O)cc3)[C@H]2OC1
• InChI: InChI=1S/C20H20N6O8S/c1-25-20(22-23-24-25)35-8-10-7-34-18-14(17(31)26(18)15(10)19(32)33)21-16(30)12(6-13(28)29)9-2-4-11(27)5-3-9/h2-5,12,14,18,27H,6-8H2,1H3,(H,21,30)(H,28,29)(H,32,33)/t12?,14-,18-/m1/s1
• InChIKey: MUXLBBIAUHVTMX-OLTOQGTGSA-N
• XLogP: -0.71
• TPSA: 197.07 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.48
LogP ≤ 5	-0.71
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (6R,7S)-7-[[3-carboxy-2-(4-hydroxyphenyl)propanoyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6R,7S)-7-[[3-carboxy-2-(4-hydroxyphenyl)propanoyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 58877415) is (6R,7S)-7-[[3-carboxy-2-(4-hydroxyphenyl)propanoyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (6R,7S)-7-[[3-carboxy-2-(4-hydroxyphenyl)propanoyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6R,7S)-7-[[3-carboxy-2-(4-hydroxyphenyl)propanoyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is Cn1nnnc1SCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)C(CC(=O)O)c3ccc(O)cc3)[C@H]2OC1.

What is the InChIKey of (6R,7S)-7-[[3-carboxy-2-(4-hydroxyphenyl)propanoyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is MUXLBBIAUHVTMX-OLTOQGTGSA-N. The full InChI is InChI=1S/C20H20N6O8S/c1-25-20(22-23-24-25)35-8-10-7-34-18-14(17(31)26(18)15(10)19(32)33)21-16(30)12(6-13(28)29)9-2-4-11(27)5-3-9/h2-5,12,14,18,27H,6-8H2,1H3,(H,21,30)(H,28,29)(H,32,33)/t12?,14-,18-/m1/s1.

What are the key properties of (6R,7S)-7-[[3-carboxy-2-(4-hydroxyphenyl)propanoyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6R,7S)-7-[[3-carboxy-2-(4-hydroxyphenyl)propanoyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 504.48 g/mol, XLogP of -0.71, 9 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,7S)-7-[[3-carboxy-2-(4-hydroxyphenyl)propanoyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 58877415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).