potassium (3S)-3-[[2-[[2-[(4-methoxyphenyl)methoxycarbonylamino]acetyl]amino]-2-phenylacetyl]amino]-2-oxoazetidine-1-sulfonate

C22H23KN4O9S — CID 70417909

About potassium (3S)-3-[[2-[[2-[(4-methoxyphenyl)methoxycarbonylamino]acetyl]amino]-2-phenylacetyl]amino]-2-oxoazetidine-1-sulfonate

potassium (3S)-3-[[2-[[2-[(4-methoxyphenyl)methoxycarbonylamino]acetyl]amino]-2-phenylacetyl]amino]-2-oxoazetidine-1-sulfonate (PubChem CID 70417909) has the molecular formula C22H23KN4O9S and a molecular weight of 558.61 g/mol. Its IUPAC name is potassium (3S)-3-[[2-[[2-[(4-methoxyphenyl)methoxycarbonylamino]acetyl]amino]-2-phenylacetyl]amino]-2-oxoazetidine-1-sulfonate.

Molecular Properties

• Compound Name: potassium (3S)-3-[[2-[[2-[(4-methoxyphenyl)methoxycarbonylamino]acetyl]amino]-2-phenylacetyl]amino]-2-oxoazetidine-1-sulfonate
• PubChem CID: 70417909
• Molecular Formula: C22H23KN4O9S
• Molecular Weight: 558.61 g/mol
• Exact Mass: 558.08
• IUPAC Name: potassium (3S)-3-[[2-[[2-[(4-methoxyphenyl)methoxycarbonylamino]acetyl]amino]-2-phenylacetyl]amino]-2-oxoazetidine-1-sulfonate
• SMILES: COc1ccc(COC(=O)NCC(=O)NC(C(=O)N[C@H]2CN(S(=O)(=O)[O-])C2=O)c2ccccc2)cc1.[K+]
• InChI: InChI=1S/C22H24N4O9S.K/c1-34-16-9-7-14(8-10-16)13-35-22(30)23-11-18(27)25-19(15-5-3-2-4-6-15)20(28)24-17-12-26(21(17)29)36(31,32)33;/h2-10,17,19H,11-13H2,1H3,(H,23,30)(H,24,28)(H,25,27)(H,31,32,33);/q;+1/p-1/t17-,19?;/m0./s1
• InChIKey: ZOZMOBVHPQSBKE-XRZIKPEHSA-M
• XLogP: -3.43
• TPSA: 183.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.61
LogP ≤ 5	-3.43
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of potassium (3S)-3-[[2-[[2-[(4-methoxyphenyl)methoxycarbonylamino]acetyl]amino]-2-phenylacetyl]amino]-2-oxoazetidine-1-sulfonate?

The IUPAC name of potassium (3S)-3-[[2-[[2-[(4-methoxyphenyl)methoxycarbonylamino]acetyl]amino]-2-phenylacetyl]amino]-2-oxoazetidine-1-sulfonate (CID 70417909) is potassium (3S)-3-[[2-[[2-[(4-methoxyphenyl)methoxycarbonylamino]acetyl]amino]-2-phenylacetyl]amino]-2-oxoazetidine-1-sulfonate.

What is the SMILES notation for potassium (3S)-3-[[2-[[2-[(4-methoxyphenyl)methoxycarbonylamino]acetyl]amino]-2-phenylacetyl]amino]-2-oxoazetidine-1-sulfonate?

The canonical SMILES for potassium (3S)-3-[[2-[[2-[(4-methoxyphenyl)methoxycarbonylamino]acetyl]amino]-2-phenylacetyl]amino]-2-oxoazetidine-1-sulfonate is COc1ccc(COC(=O)NCC(=O)NC(C(=O)N[C@H]2CN(S(=O)(=O)[O-])C2=O)c2ccccc2)cc1.[K+].

What is the InChIKey of potassium (3S)-3-[[2-[[2-[(4-methoxyphenyl)methoxycarbonylamino]acetyl]amino]-2-phenylacetyl]amino]-2-oxoazetidine-1-sulfonate?

The InChIKey is ZOZMOBVHPQSBKE-XRZIKPEHSA-M. The full InChI is InChI=1S/C22H24N4O9S.K/c1-34-16-9-7-14(8-10-16)13-35-22(30)23-11-18(27)25-19(15-5-3-2-4-6-15)20(28)24-17-12-26(21(17)29)36(31,32)33;/h2-10,17,19H,11-13H2,1H3,(H,23,30)(H,24,28)(H,25,27)(H,31,32,33);/q;+1/p-1/t17-,19?;/m0./s1.

What are the key properties of potassium (3S)-3-[[2-[[2-[(4-methoxyphenyl)methoxycarbonylamino]acetyl]amino]-2-phenylacetyl]amino]-2-oxoazetidine-1-sulfonate?

potassium (3S)-3-[[2-[[2-[(4-methoxyphenyl)methoxycarbonylamino]acetyl]amino]-2-phenylacetyl]amino]-2-oxoazetidine-1-sulfonate has a molecular weight of 558.61 g/mol, XLogP of -3.43, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for potassium (3S)-3-[[2-[[2-[(4-methoxyphenyl)methoxycarbonylamino]acetyl]amino]-2-phenylacetyl]amino]-2-oxoazetidine-1-sulfonate is sourced from PubChem (CID 70417909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).