(6S)-7-[[(2R)-2-amino-2-[3-hydroxy-4-(hydroxymethyl)phenyl]acetyl]amino]-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C18H21N3O7S — CID 54123928

About (6S)-7-[[(2R)-2-amino-2-[3-hydroxy-4-(hydroxymethyl)phenyl]acetyl]amino]-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6S)-7-[[(2R)-2-amino-2-[3-hydroxy-4-(hydroxymethyl)phenyl]acetyl]amino]-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 54123928) has the molecular formula C18H21N3O7S and a molecular weight of 423.45 g/mol. Its IUPAC name is (6S)-7-[[(2R)-2-amino-2-[3-hydroxy-4-(hydroxymethyl)phenyl]acetyl]amino]-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6S)-7-[[(2R)-2-amino-2-[3-hydroxy-4-(hydroxymethyl)phenyl]acetyl]amino]-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 54123928
• Molecular Formula: C18H21N3O7S
• Molecular Weight: 423.45 g/mol
• Exact Mass: 423.11
• IUPAC Name: (6S)-7-[[(2R)-2-amino-2-[3-hydroxy-4-(hydroxymethyl)phenyl]acetyl]amino]-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: COCC1=C(C(=O)O)N2C(=O)C(NC(=O)[C@H](N)c3ccc(CO)c(O)c3)[C@@H]2SC1
• InChI: InChI=1S/C18H21N3O7S/c1-28-6-10-7-29-17-13(16(25)21(17)14(10)18(26)27)20-15(24)12(19)8-2-3-9(5-22)11(23)4-8/h2-4,12-13,17,22-23H,5-7,19H2,1H3,(H,20,24)(H,26,27)/t12-,13?,17+/m1/s1
• InChIKey: NPQLNVXESSCSAD-KOHRXURCSA-N
• XLogP: -0.73
• TPSA: 162.42 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	423.45
LogP ≤ 5	-0.73
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (6S)-7-[[(2R)-2-amino-2-[3-hydroxy-4-(hydroxymethyl)phenyl]acetyl]amino]-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6S)-7-[[(2R)-2-amino-2-[3-hydroxy-4-(hydroxymethyl)phenyl]acetyl]amino]-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 54123928) is (6S)-7-[[(2R)-2-amino-2-[3-hydroxy-4-(hydroxymethyl)phenyl]acetyl]amino]-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (6S)-7-[[(2R)-2-amino-2-[3-hydroxy-4-(hydroxymethyl)phenyl]acetyl]amino]-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6S)-7-[[(2R)-2-amino-2-[3-hydroxy-4-(hydroxymethyl)phenyl]acetyl]amino]-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is COCC1=C(C(=O)O)N2C(=O)C(NC(=O)[C@H](N)c3ccc(CO)c(O)c3)[C@@H]2SC1.

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

The InChIKey is NPQLNVXESSCSAD-KOHRXURCSA-N. The full InChI is InChI=1S/C18H21N3O7S/c1-28-6-10-7-29-17-13(16(25)21(17)14(10)18(26)27)20-15(24)12(19)8-2-3-9(5-22)11(23)4-8/h2-4,12-13,17,22-23H,5-7,19H2,1H3,(H,20,24)(H,26,27)/t12-,13?,17+/m1/s1.

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

(6S)-7-[[(2R)-2-amino-2-[3-hydroxy-4-(hydroxymethyl)phenyl]acetyl]amino]-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 423.45 g/mol, XLogP of -0.73, 7 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-7-[[(2R)-2-amino-2-[3-hydroxy-4-(hydroxymethyl)phenyl]acetyl]amino]-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 54123928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).