1-[[3-[(2S)-3-carboxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-4-nitrophenyl]methoxy-(2-sulfinatooxypropyl)amino]propan-2-yl sulfite

C22H33N3O13S2-2 — CID 135356571

About 1-[[3-[(2S)-3-carboxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-4-nitrophenyl]methoxy-(2-sulfinatooxypropyl)amino]propan-2-yl sulfite

1-[[3-[(2S)-3-carboxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-4-nitrophenyl]methoxy-(2-sulfinatooxypropyl)amino]propan-2-yl sulfite (PubChem CID 135356571) has the molecular formula C22H33N3O13S2-2 and a molecular weight of 611.65 g/mol. Its IUPAC name is 1-[[3-[(2S)-3-carboxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-4-nitrophenyl]methoxy-(2-sulfinatooxypropyl)amino]propan-2-yl sulfite.

Molecular Properties

• Compound Name: 1-[[3-[(2S)-3-carboxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-4-nitrophenyl]methoxy-(2-sulfinatooxypropyl)amino]propan-2-yl sulfite
• PubChem CID: 135356571
• Molecular Formula: C22H33N3O13S2-2
• Molecular Weight: 611.65 g/mol
• Exact Mass: 611.15
• IUPAC Name: 1-[[3-[(2S)-3-carboxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-4-nitrophenyl]methoxy-(2-sulfinatooxypropyl)amino]propan-2-yl sulfite
• SMILES: CC(CN(CC(C)OS(=O)[O-])OCc1ccc([N+](=O)[O-])c(C[C@@H](CC(=O)O)NC(=O)OC(C)(C)C)c1)OS(=O)[O-]
• InChI: InChI=1S/C22H35N3O13S2/c1-14(37-39(31)32)11-24(12-15(2)38-40(33)34)35-13-16-6-7-19(25(29)30)17(8-16)9-18(10-20(26)27)23-21(28)36-22(3,4)5/h6-8,14-15,18H,9-13H2,1-5H3,(H,23,28)(H,26,27)(H,31,32)(H,33,34)/p-2/t14?,15?,18-/m0/s1
• InChIKey: OZOMWIRZKBCCKC-JMLCCBQJSA-L
• XLogP: 1.64
• TPSA: 229.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 17
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.65
LogP ≤ 5	1.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[[3-[(2S)-3-carboxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-4-nitrophenyl]methoxy-(2-sulfinatooxypropyl)amino]propan-2-yl sulfite?

The IUPAC name of 1-[[3-[(2S)-3-carboxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-4-nitrophenyl]methoxy-(2-sulfinatooxypropyl)amino]propan-2-yl sulfite (CID 135356571) is 1-[[3-[(2S)-3-carboxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-4-nitrophenyl]methoxy-(2-sulfinatooxypropyl)amino]propan-2-yl sulfite.

What is the SMILES notation for 1-[[3-[(2S)-3-carboxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-4-nitrophenyl]methoxy-(2-sulfinatooxypropyl)amino]propan-2-yl sulfite?

The canonical SMILES for 1-[[3-[(2S)-3-carboxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-4-nitrophenyl]methoxy-(2-sulfinatooxypropyl)amino]propan-2-yl sulfite is CC(CN(CC(C)OS(=O)[O-])OCc1ccc([N+](=O)[O-])c(C[C@@H](CC(=O)O)NC(=O)OC(C)(C)C)c1)OS(=O)[O-].

What is the InChIKey of 1-[[3-[(2S)-3-carboxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-4-nitrophenyl]methoxy-(2-sulfinatooxypropyl)amino]propan-2-yl sulfite?

The InChIKey is OZOMWIRZKBCCKC-JMLCCBQJSA-L. The full InChI is InChI=1S/C22H35N3O13S2/c1-14(37-39(31)32)11-24(12-15(2)38-40(33)34)35-13-16-6-7-19(25(29)30)17(8-16)9-18(10-20(26)27)23-21(28)36-22(3,4)5/h6-8,14-15,18H,9-13H2,1-5H3,(H,23,28)(H,26,27)(H,31,32)(H,33,34)/p-2/t14?,15?,18-/m0/s1.

What are the key properties of 1-[[3-[(2S)-3-carboxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-4-nitrophenyl]methoxy-(2-sulfinatooxypropyl)amino]propan-2-yl sulfite?

1-[[3-[(2S)-3-carboxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-4-nitrophenyl]methoxy-(2-sulfinatooxypropyl)amino]propan-2-yl sulfite has a molecular weight of 611.65 g/mol, XLogP of 1.64, 17 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[3-[(2S)-3-carboxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-4-nitrophenyl]methoxy-(2-sulfinatooxypropyl)amino]propan-2-yl sulfite is sourced from PubChem (CID 135356571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).