cesium 4-[4-[(2S)-3-(methylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenoxy]butane-1-sulfonate

C19H29CsN2O7S — CID 23664366

About cesium 4-[4-[(2S)-3-(methylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenoxy]butane-1-sulfonate

cesium 4-[4-[(2S)-3-(methylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenoxy]butane-1-sulfonate (PubChem CID 23664366) has the molecular formula C19H29CsN2O7S and a molecular weight of 562.42 g/mol. Its IUPAC name is cesium 4-[4-[(2S)-3-(methylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenoxy]butane-1-sulfonate.

Molecular Properties

• Compound Name: cesium 4-[4-[(2S)-3-(methylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenoxy]butane-1-sulfonate
• PubChem CID: 23664366
• Molecular Formula: C19H29CsN2O7S
• Molecular Weight: 562.42 g/mol
• Exact Mass: 562.07
• IUPAC Name: cesium 4-[4-[(2S)-3-(methylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenoxy]butane-1-sulfonate
• SMILES: CNC(=O)[C@H](Cc1ccc(OCCCCS(=O)(=O)[O-])cc1)NC(=O)OC(C)(C)C.[Cs+]
• InChI: InChI=1S/C19H30N2O7S.Cs/c1-19(2,3)28-18(23)21-16(17(22)20-4)13-14-7-9-15(10-8-14)27-11-5-6-12-29(24,25)26;/h7-10,16H,5-6,11-13H2,1-4H3,(H,20,22)(H,21,23)(H,24,25,26);/q;+1/p-1/t16-;/m0./s1
• InChIKey: CLMDVJCKCVLKBU-NTISSMGPSA-M
• XLogP: -1.42
• TPSA: 133.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	562.42
LogP ≤ 5	-1.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of cesium 4-[4-[(2S)-3-(methylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenoxy]butane-1-sulfonate?

The IUPAC name of cesium 4-[4-[(2S)-3-(methylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenoxy]butane-1-sulfonate (CID 23664366) is cesium 4-[4-[(2S)-3-(methylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenoxy]butane-1-sulfonate.

What is the SMILES notation for cesium 4-[4-[(2S)-3-(methylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenoxy]butane-1-sulfonate?

The canonical SMILES for cesium 4-[4-[(2S)-3-(methylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenoxy]butane-1-sulfonate is CNC(=O)[C@H](Cc1ccc(OCCCCS(=O)(=O)[O-])cc1)NC(=O)OC(C)(C)C.[Cs+].

What is the InChIKey of cesium 4-[4-[(2S)-3-(methylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenoxy]butane-1-sulfonate?

The InChIKey is CLMDVJCKCVLKBU-NTISSMGPSA-M. The full InChI is InChI=1S/C19H30N2O7S.Cs/c1-19(2,3)28-18(23)21-16(17(22)20-4)13-14-7-9-15(10-8-14)27-11-5-6-12-29(24,25)26;/h7-10,16H,5-6,11-13H2,1-4H3,(H,20,22)(H,21,23)(H,24,25,26);/q;+1/p-1/t16-;/m0./s1.

What are the key properties of cesium 4-[4-[(2S)-3-(methylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenoxy]butane-1-sulfonate?

cesium 4-[4-[(2S)-3-(methylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenoxy]butane-1-sulfonate has a molecular weight of 562.42 g/mol, XLogP of -1.42, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for cesium 4-[4-[(2S)-3-(methylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenoxy]butane-1-sulfonate is sourced from PubChem (CID 23664366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).