(2S)-2-[[[2-[(5R)-3-(4-carbamimidoylphenyl)-1,2-oxazolidin-5-yl]acetyl]amino]methyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]butanedioic acid

C22H28N6O9S — CID 70190563

About (2S)-2-[[[2-[(5R)-3-(4-carbamimidoylphenyl)-1,2-oxazolidin-5-yl]acetyl]amino]methyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]butanedioic acid

(2S)-2-[[[2-[(5R)-3-(4-carbamimidoylphenyl)-1,2-oxazolidin-5-yl]acetyl]amino]methyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]butanedioic acid (PubChem CID 70190563) has the molecular formula C22H28N6O9S and a molecular weight of 552.57 g/mol. Its IUPAC name is (2S)-2-[[[2-[(5R)-3-(4-carbamimidoylphenyl)-1,2-oxazolidin-5-yl]acetyl]amino]methyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]butanedioic acid.

Molecular Properties

• Compound Name: (2S)-2-[[[2-[(5R)-3-(4-carbamimidoylphenyl)-1,2-oxazolidin-5-yl]acetyl]amino]methyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]butanedioic acid
• PubChem CID: 70190563
• Molecular Formula: C22H28N6O9S
• Molecular Weight: 552.57 g/mol
• Exact Mass: 552.16
• IUPAC Name: (2S)-2-[[[2-[(5R)-3-(4-carbamimidoylphenyl)-1,2-oxazolidin-5-yl]acetyl]amino]methyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]butanedioic acid
• SMILES: [H]/N=C(\N)c1ccc(C2C[C@H](CC(=O)NC[C@](CC(=O)O)(NS(=O)(=O)c3c(C)noc3C)C(=O)O)ON2)cc1
• InChI: InChI=1S/C22H28N6O9S/c1-11-19(12(2)36-26-11)38(34,35)28-22(21(32)33,9-18(30)31)10-25-17(29)8-15-7-16(27-37-15)13-3-5-14(6-4-13)20(23)24/h3-6,15-16,27-28H,7-10H2,1-2H3,(H3,23,24)(H,25,29)(H,30,31)(H,32,33)/t15-,16?,22+/m1/s1
• InChIKey: RWUBUXFONXELPH-QSTVZIRKSA-N
• XLogP: -0.31
• TPSA: 247.03 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.57
LogP ≤ 5	-0.31
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[[2-[(5R)-3-(4-carbamimidoylphenyl)-1,2-oxazolidin-5-yl]acetyl]amino]methyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]butanedioic acid?

The IUPAC name of (2S)-2-[[[2-[(5R)-3-(4-carbamimidoylphenyl)-1,2-oxazolidin-5-yl]acetyl]amino]methyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]butanedioic acid (CID 70190563) is (2S)-2-[[[2-[(5R)-3-(4-carbamimidoylphenyl)-1,2-oxazolidin-5-yl]acetyl]amino]methyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]butanedioic acid.

What is the SMILES notation for (2S)-2-[[[2-[(5R)-3-(4-carbamimidoylphenyl)-1,2-oxazolidin-5-yl]acetyl]amino]methyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]butanedioic acid?

The canonical SMILES for (2S)-2-[[[2-[(5R)-3-(4-carbamimidoylphenyl)-1,2-oxazolidin-5-yl]acetyl]amino]methyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]butanedioic acid is [H]/N=C(\N)c1ccc(C2C[C@H](CC(=O)NC[C@](CC(=O)O)(NS(=O)(=O)c3c(C)noc3C)C(=O)O)ON2)cc1.

What is the InChIKey of (2S)-2-[[[2-[(5R)-3-(4-carbamimidoylphenyl)-1,2-oxazolidin-5-yl]acetyl]amino]methyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]butanedioic acid?

The InChIKey is RWUBUXFONXELPH-QSTVZIRKSA-N. The full InChI is InChI=1S/C22H28N6O9S/c1-11-19(12(2)36-26-11)38(34,35)28-22(21(32)33,9-18(30)31)10-25-17(29)8-15-7-16(27-37-15)13-3-5-14(6-4-13)20(23)24/h3-6,15-16,27-28H,7-10H2,1-2H3,(H3,23,24)(H,25,29)(H,30,31)(H,32,33)/t15-,16?,22+/m1/s1.

What are the key properties of (2S)-2-[[[2-[(5R)-3-(4-carbamimidoylphenyl)-1,2-oxazolidin-5-yl]acetyl]amino]methyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]butanedioic acid?

(2S)-2-[[[2-[(5R)-3-(4-carbamimidoylphenyl)-1,2-oxazolidin-5-yl]acetyl]amino]methyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]butanedioic acid has a molecular weight of 552.57 g/mol, XLogP of -0.31, 12 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[[2-[(5R)-3-(4-carbamimidoylphenyl)-1,2-oxazolidin-5-yl]acetyl]amino]methyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]butanedioic acid is sourced from PubChem (CID 70190563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).