2-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-6-(sulfomethyl)-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazol-5-yl]but-3-enoic acid

C16H23N3O8S — CID 88615619

About 2-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-6-(sulfomethyl)-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazol-5-yl]but-3-enoic acid

2-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-6-(sulfomethyl)-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazol-5-yl]but-3-enoic acid (PubChem CID 88615619) has the molecular formula C16H23N3O8S and a molecular weight of 417.44 g/mol. Its IUPAC name is 2-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-6-(sulfomethyl)-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazol-5-yl]but-3-enoic acid.

Molecular Properties

• Compound Name: 2-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-6-(sulfomethyl)-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazol-5-yl]but-3-enoic acid
• PubChem CID: 88615619
• Molecular Formula: C16H23N3O8S
• Molecular Weight: 417.44 g/mol
• Exact Mass: 417.12
• IUPAC Name: 2-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-6-(sulfomethyl)-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazol-5-yl]but-3-enoic acid
• SMILES: C=CC(C(=O)O)C1=C(CS(=O)(=O)O)CN2C[C@H](NC(=O)OC(C)(C)C)C(=O)N12
• InChI: InChI=1S/C16H23N3O8S/c1-5-10(14(21)22)12-9(8-28(24,25)26)6-18-7-11(13(20)19(12)18)17-15(23)27-16(2,3)4/h5,10-11H,1,6-8H2,2-4H3,(H,17,23)(H,21,22)(H,24,25,26)/t10?,11-/m0/s1
• InChIKey: XUDAWUGJOIPHDY-DTIOYNMSSA-N
• XLogP: -0.02
• TPSA: 153.55 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	417.44
LogP ≤ 5	-0.02
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-6-(sulfomethyl)-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazol-5-yl]but-3-enoic acid?

The IUPAC name of 2-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-6-(sulfomethyl)-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazol-5-yl]but-3-enoic acid (CID 88615619) is 2-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-6-(sulfomethyl)-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazol-5-yl]but-3-enoic acid.

What is the SMILES notation for 2-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-6-(sulfomethyl)-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazol-5-yl]but-3-enoic acid?

The canonical SMILES for 2-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-6-(sulfomethyl)-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazol-5-yl]but-3-enoic acid is C=CC(C(=O)O)C1=C(CS(=O)(=O)O)CN2C[C@H](NC(=O)OC(C)(C)C)C(=O)N12.

What is the InChIKey of 2-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-6-(sulfomethyl)-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazol-5-yl]but-3-enoic acid?

The InChIKey is XUDAWUGJOIPHDY-DTIOYNMSSA-N. The full InChI is InChI=1S/C16H23N3O8S/c1-5-10(14(21)22)12-9(8-28(24,25)26)6-18-7-11(13(20)19(12)18)17-15(23)27-16(2,3)4/h5,10-11H,1,6-8H2,2-4H3,(H,17,23)(H,21,22)(H,24,25,26)/t10?,11-/m0/s1.

What are the key properties of 2-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-6-(sulfomethyl)-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazol-5-yl]but-3-enoic acid?

2-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-6-(sulfomethyl)-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazol-5-yl]but-3-enoic acid has a molecular weight of 417.44 g/mol, XLogP of -0.02, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-6-(sulfomethyl)-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazol-5-yl]but-3-enoic acid is sourced from PubChem (CID 88615619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).