potassium (3R)-3-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-phenylacetyl]amino]-3-methoxy-2-oxoazetidine-1-sulfonate

C19H22KN5O9S — CID 23692943

About potassium (3R)-3-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-phenylacetyl]amino]-3-methoxy-2-oxoazetidine-1-sulfonate

potassium (3R)-3-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-phenylacetyl]amino]-3-methoxy-2-oxoazetidine-1-sulfonate (PubChem CID 23692943) has the molecular formula C19H22KN5O9S and a molecular weight of 535.58 g/mol. Its IUPAC name is potassium (3R)-3-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-phenylacetyl]amino]-3-methoxy-2-oxoazetidine-1-sulfonate.

Molecular Properties

• Compound Name: potassium (3R)-3-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-phenylacetyl]amino]-3-methoxy-2-oxoazetidine-1-sulfonate
• PubChem CID: 23692943
• Molecular Formula: C19H22KN5O9S
• Molecular Weight: 535.58 g/mol
• Exact Mass: 535.08
• IUPAC Name: potassium (3R)-3-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-phenylacetyl]amino]-3-methoxy-2-oxoazetidine-1-sulfonate
• SMILES: CCN1CCN(C(=O)NC(C(=O)N[C@@]2(OC)CN(S(=O)(=O)[O-])C2=O)c2ccccc2)C(=O)C1=O.[K+]
• InChI: InChI=1S/C19H23N5O9S.K/c1-3-22-9-10-23(16(27)15(22)26)18(29)20-13(12-7-5-4-6-8-12)14(25)21-19(33-2)11-24(17(19)28)34(30,31)32;/h4-8,13H,3,9-11H2,1-2H3,(H,20,29)(H,21,25)(H,30,31,32);/q;+1/p-1/t13?,19-;/m1./s1
• InChIKey: RRZHDMJOIFDBES-GCARXRRQSA-M
• XLogP: -5.11
• TPSA: 185.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.58
LogP ≤ 5	-5.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of potassium (3R)-3-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-phenylacetyl]amino]-3-methoxy-2-oxoazetidine-1-sulfonate?

The IUPAC name of potassium (3R)-3-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-phenylacetyl]amino]-3-methoxy-2-oxoazetidine-1-sulfonate (CID 23692943) is potassium (3R)-3-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-phenylacetyl]amino]-3-methoxy-2-oxoazetidine-1-sulfonate.

What is the SMILES notation for potassium (3R)-3-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-phenylacetyl]amino]-3-methoxy-2-oxoazetidine-1-sulfonate?

The canonical SMILES for potassium (3R)-3-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-phenylacetyl]amino]-3-methoxy-2-oxoazetidine-1-sulfonate is CCN1CCN(C(=O)NC(C(=O)N[C@@]2(OC)CN(S(=O)(=O)[O-])C2=O)c2ccccc2)C(=O)C1=O.[K+].

What is the InChIKey of potassium (3R)-3-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-phenylacetyl]amino]-3-methoxy-2-oxoazetidine-1-sulfonate?

The InChIKey is RRZHDMJOIFDBES-GCARXRRQSA-M. The full InChI is InChI=1S/C19H23N5O9S.K/c1-3-22-9-10-23(16(27)15(22)26)18(29)20-13(12-7-5-4-6-8-12)14(25)21-19(33-2)11-24(17(19)28)34(30,31)32;/h4-8,13H,3,9-11H2,1-2H3,(H,20,29)(H,21,25)(H,30,31,32);/q;+1/p-1/t13?,19-;/m1./s1.

What are the key properties of potassium (3R)-3-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-phenylacetyl]amino]-3-methoxy-2-oxoazetidine-1-sulfonate?

potassium (3R)-3-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-phenylacetyl]amino]-3-methoxy-2-oxoazetidine-1-sulfonate has a molecular weight of 535.58 g/mol, XLogP of -5.11, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for potassium (3R)-3-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-phenylacetyl]amino]-3-methoxy-2-oxoazetidine-1-sulfonate is sourced from PubChem (CID 23692943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).