2-[[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-(2-methylpropanoyloxymethyl)-2-(propan-2-ylamino)phenoxy]oxane-2-carbonyl]amino]ethanesulfonic acid

C22H34N2O11S — CID 178048304

About 2-[[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-(2-methylpropanoyloxymethyl)-2-(propan-2-ylamino)phenoxy]oxane-2-carbonyl]amino]ethanesulfonic acid

2-[[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-(2-methylpropanoyloxymethyl)-2-(propan-2-ylamino)phenoxy]oxane-2-carbonyl]amino]ethanesulfonic acid (PubChem CID 178048304) has the molecular formula C22H34N2O11S and a molecular weight of 534.58 g/mol. Its IUPAC name is 2-[[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-(2-methylpropanoyloxymethyl)-2-(propan-2-ylamino)phenoxy]oxane-2-carbonyl]amino]ethanesulfonic acid.

Molecular Properties

• Compound Name: 2-[[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-(2-methylpropanoyloxymethyl)-2-(propan-2-ylamino)phenoxy]oxane-2-carbonyl]amino]ethanesulfonic acid
• PubChem CID: 178048304
• Molecular Formula: C22H34N2O11S
• Molecular Weight: 534.58 g/mol
• Exact Mass: 534.19
• IUPAC Name: 2-[[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-(2-methylpropanoyloxymethyl)-2-(propan-2-ylamino)phenoxy]oxane-2-carbonyl]amino]ethanesulfonic acid
• SMILES: CC(C)Nc1ccc(COC(=O)C(C)C)cc1O[C@@H]1O[C@H](C(=O)NCCS(=O)(=O)O)[C@@H](O)[C@H](O)[C@H]1O
• InChI: InChI=1S/C22H34N2O11S/c1-11(2)21(29)33-10-13-5-6-14(24-12(3)4)15(9-13)34-22-18(27)16(25)17(26)19(35-22)20(28)23-7-8-36(30,31)32/h5-6,9,11-12,16-19,22,24-27H,7-8,10H2,1-4H3,(H,23,28)(H,30,31,32)/t16-,17-,18+,19-,22+/m0/s1
• InChIKey: LHGKBCDETLTDJL-KSSXRGRSSA-N
• XLogP: -0.60
• TPSA: 200.95 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	534.58
LogP ≤ 5	-0.60
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-(2-methylpropanoyloxymethyl)-2-(propan-2-ylamino)phenoxy]oxane-2-carbonyl]amino]ethanesulfonic acid?

The IUPAC name of 2-[[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-(2-methylpropanoyloxymethyl)-2-(propan-2-ylamino)phenoxy]oxane-2-carbonyl]amino]ethanesulfonic acid (CID 178048304) is 2-[[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-(2-methylpropanoyloxymethyl)-2-(propan-2-ylamino)phenoxy]oxane-2-carbonyl]amino]ethanesulfonic acid.

What is the SMILES notation for 2-[[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-(2-methylpropanoyloxymethyl)-2-(propan-2-ylamino)phenoxy]oxane-2-carbonyl]amino]ethanesulfonic acid?

The canonical SMILES for 2-[[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-(2-methylpropanoyloxymethyl)-2-(propan-2-ylamino)phenoxy]oxane-2-carbonyl]amino]ethanesulfonic acid is CC(C)Nc1ccc(COC(=O)C(C)C)cc1O[C@@H]1O[C@H](C(=O)NCCS(=O)(=O)O)[C@@H](O)[C@H](O)[C@H]1O.

What is the InChIKey of 2-[[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-(2-methylpropanoyloxymethyl)-2-(propan-2-ylamino)phenoxy]oxane-2-carbonyl]amino]ethanesulfonic acid?

The InChIKey is LHGKBCDETLTDJL-KSSXRGRSSA-N. The full InChI is InChI=1S/C22H34N2O11S/c1-11(2)21(29)33-10-13-5-6-14(24-12(3)4)15(9-13)34-22-18(27)16(25)17(26)19(35-22)20(28)23-7-8-36(30,31)32/h5-6,9,11-12,16-19,22,24-27H,7-8,10H2,1-4H3,(H,23,28)(H,30,31,32)/t16-,17-,18+,19-,22+/m0/s1.

What are the key properties of 2-[[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-(2-methylpropanoyloxymethyl)-2-(propan-2-ylamino)phenoxy]oxane-2-carbonyl]amino]ethanesulfonic acid?

2-[[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-(2-methylpropanoyloxymethyl)-2-(propan-2-ylamino)phenoxy]oxane-2-carbonyl]amino]ethanesulfonic acid has a molecular weight of 534.58 g/mol, XLogP of -0.60, 11 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-(2-methylpropanoyloxymethyl)-2-(propan-2-ylamino)phenoxy]oxane-2-carbonyl]amino]ethanesulfonic acid is sourced from PubChem (CID 178048304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).