(2R)-2-[(4S,5S)-4-methyl-5-(methylaminomethyl)-8-(3-methylbut-1-ynyl)-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol

C20H30N2O4S — CID 54629767

About (2R)-2-[(4S,5S)-4-methyl-5-(methylaminomethyl)-8-(3-methylbut-1-ynyl)-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol

(2R)-2-[(4S,5S)-4-methyl-5-(methylaminomethyl)-8-(3-methylbut-1-ynyl)-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol (PubChem CID 54629767) has the molecular formula C20H30N2O4S and a molecular weight of 394.54 g/mol. Its IUPAC name is (2R)-2-[(4S,5S)-4-methyl-5-(methylaminomethyl)-8-(3-methylbut-1-ynyl)-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol.

Molecular Properties

• Compound Name: (2R)-2-[(4S,5S)-4-methyl-5-(methylaminomethyl)-8-(3-methylbut-1-ynyl)-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol
• PubChem CID: 54629767
• Molecular Formula: C20H30N2O4S
• Molecular Weight: 394.54 g/mol
• Exact Mass: 394.19
• IUPAC Name: (2R)-2-[(4S,5S)-4-methyl-5-(methylaminomethyl)-8-(3-methylbut-1-ynyl)-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol
• SMILES: CNC[C@H]1Oc2cc(C#CC(C)C)ccc2S(=O)(=O)N([C@H](C)CO)C[C@@H]1C
• InChI: InChI=1S/C20H30N2O4S/c1-14(2)6-7-17-8-9-20-18(10-17)26-19(11-21-5)15(3)12-22(16(4)13-23)27(20,24)25/h8-10,14-16,19,21,23H,11-13H2,1-5H3/t15-,16+,19+/m0/s1
• InChIKey: FVPRNHSCTDTKKY-FRQCXROJSA-N
• XLogP: 1.68
• TPSA: 78.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	394.54
LogP ≤ 5	1.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(4S,5S)-4-methyl-5-(methylaminomethyl)-8-(3-methylbut-1-ynyl)-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol?

The IUPAC name of (2R)-2-[(4S,5S)-4-methyl-5-(methylaminomethyl)-8-(3-methylbut-1-ynyl)-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol (CID 54629767) is (2R)-2-[(4S,5S)-4-methyl-5-(methylaminomethyl)-8-(3-methylbut-1-ynyl)-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol.

What is the SMILES notation for (2R)-2-[(4S,5S)-4-methyl-5-(methylaminomethyl)-8-(3-methylbut-1-ynyl)-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol?

The canonical SMILES for (2R)-2-[(4S,5S)-4-methyl-5-(methylaminomethyl)-8-(3-methylbut-1-ynyl)-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol is CNC[C@H]1Oc2cc(C#CC(C)C)ccc2S(=O)(=O)N([C@H](C)CO)C[C@@H]1C.

What is the InChIKey of (2R)-2-[(4S,5S)-4-methyl-5-(methylaminomethyl)-8-(3-methylbut-1-ynyl)-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol?

The InChIKey is FVPRNHSCTDTKKY-FRQCXROJSA-N. The full InChI is InChI=1S/C20H30N2O4S/c1-14(2)6-7-17-8-9-20-18(10-17)26-19(11-21-5)15(3)12-22(16(4)13-23)27(20,24)25/h8-10,14-16,19,21,23H,11-13H2,1-5H3/t15-,16+,19+/m0/s1.

What are the key properties of (2R)-2-[(4S,5S)-4-methyl-5-(methylaminomethyl)-8-(3-methylbut-1-ynyl)-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol?

(2R)-2-[(4S,5S)-4-methyl-5-(methylaminomethyl)-8-(3-methylbut-1-ynyl)-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol has a molecular weight of 394.54 g/mol, XLogP of 1.68, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[(4S,5S)-4-methyl-5-(methylaminomethyl)-8-(3-methylbut-1-ynyl)-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol is sourced from PubChem (CID 54629767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).