[(2S,3S)-3-[[(2R)-4-methyl-2-[(2,4,6-trimethylphenyl)sulfonylamino]pentyl]amino]oxolan-2-yl] acetate

C21H34N2O5S — CID 67576299

IUPAC[(2S,3S)-3-[[(2R)-4-methyl-2-[(2,4,6-trimethylphenyl)sulfonylamino]pentyl]amino]oxolan-2-yl] acetate
SMILESCC(=O)O[C@@H]1OCC[C@@H]1NC[C@@H](CC(C)C)NS(=O)(=O)c1c(C)cc(C)cc1C
InChIInChI=1S/C21H34N2O5S/c1-13(2)9-18(12-22-19-7-8-27-21(19)28-17(6)24)23-29(25,26)20-15(4)10-14(3)11-16(20)5/h10-11,13,18-19,21-23H,7-9,12H2,1-6H3/t18-,19+,21+/m1/s1
InChIKeyAYDCVIMTTAXMIW-DYXWJJEUSA-N
MW426.58 g/mol
LogP2.57
Rot. Bonds9

About [(2S,3S)-3-[[(2R)-4-methyl-2-[(2,4,6-trimethylphenyl)sulfonylamino]pentyl]amino]oxolan-2-yl] acetate

[(2S,3S)-3-[[(2R)-4-methyl-2-[(2,4,6-trimethylphenyl)sulfonylamino]pentyl]amino]oxolan-2-yl] acetate (PubChem CID 67576299) has the molecular formula C21H34N2O5S and a molecular weight of 426.58 g/mol. Its IUPAC name is [(2S,3S)-3-[[(2R)-4-methyl-2-[(2,4,6-trimethylphenyl)sulfonylamino]pentyl]amino]oxolan-2-yl] acetate.

Molecular Properties

Compound Name[(2S,3S)-3-[[(2R)-4-methyl-2-[(2,4,6-trimethylphenyl)sulfonylamino]pentyl]amino]oxolan-2-yl] acetate
PubChem CID67576299
Molecular FormulaC21H34N2O5S
Molecular Weight426.58 g/mol
Exact Mass426.22
IUPAC Name[(2S,3S)-3-[[(2R)-4-methyl-2-[(2,4,6-trimethylphenyl)sulfonylamino]pentyl]amino]oxolan-2-yl] acetate
SMILESCC(=O)O[C@@H]1OCC[C@@H]1NC[C@@H](CC(C)C)NS(=O)(=O)c1c(C)cc(C)cc1C
InChIInChI=1S/C21H34N2O5S/c1-13(2)9-18(12-22-19-7-8-27-21(19)28-17(6)24)23-29(25,26)20-15(4)10-14(3)11-16(20)5/h10-11,13,18-19,21-23H,7-9,12H2,1-6H3/t18-,19+,21+/m1/s1
InChIKeyAYDCVIMTTAXMIW-DYXWJJEUSA-N
XLogP2.57
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.58
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(2S,3S)-3-[[(2R)-4-methyl-2-[(2,4,6-trimethylphenyl)sulfonylamino]pentyl]amino]oxolan-2-yl] acetate?
The IUPAC name of [(2S,3S)-3-[[(2R)-4-methyl-2-[(2,4,6-trimethylphenyl)sulfonylamino]pentyl]amino]oxolan-2-yl] acetate (CID 67576299) is [(2S,3S)-3-[[(2R)-4-methyl-2-[(2,4,6-trimethylphenyl)sulfonylamino]pentyl]amino]oxolan-2-yl] acetate.
What is the SMILES notation for [(2S,3S)-3-[[(2R)-4-methyl-2-[(2,4,6-trimethylphenyl)sulfonylamino]pentyl]amino]oxolan-2-yl] acetate?
The canonical SMILES for [(2S,3S)-3-[[(2R)-4-methyl-2-[(2,4,6-trimethylphenyl)sulfonylamino]pentyl]amino]oxolan-2-yl] acetate is CC(=O)O[C@@H]1OCC[C@@H]1NC[C@@H](CC(C)C)NS(=O)(=O)c1c(C)cc(C)cc1C.
What is the InChIKey of [(2S,3S)-3-[[(2R)-4-methyl-2-[(2,4,6-trimethylphenyl)sulfonylamino]pentyl]amino]oxolan-2-yl] acetate?
The InChIKey is AYDCVIMTTAXMIW-DYXWJJEUSA-N. The full InChI is InChI=1S/C21H34N2O5S/c1-13(2)9-18(12-22-19-7-8-27-21(19)28-17(6)24)23-29(25,26)20-15(4)10-14(3)11-16(20)5/h10-11,13,18-19,21-23H,7-9,12H2,1-6H3/t18-,19+,21+/m1/s1.
What are the key properties of [(2S,3S)-3-[[(2R)-4-methyl-2-[(2,4,6-trimethylphenyl)sulfonylamino]pentyl]amino]oxolan-2-yl] acetate?
[(2S,3S)-3-[[(2R)-4-methyl-2-[(2,4,6-trimethylphenyl)sulfonylamino]pentyl]amino]oxolan-2-yl] acetate has a molecular weight of 426.58 g/mol, XLogP of 2.57, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S)-3-[[(2R)-4-methyl-2-[(2,4,6-trimethylphenyl)sulfonylamino]pentyl]amino]oxolan-2-yl] acetate is sourced from PubChem (CID 67576299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).