(2S)-2-[4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylpiperazin-1-yl]propanoic acid

C13H25N3O5S — CID 125149387

IUPAC(2S)-2-[4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylpiperazin-1-yl]propanoic acid
SMILESC[C@@H]1CN(S(=O)(=O)N2CCN([C@@H](C)C(=O)O)CC2)C[C@@H](C)O1
InChIInChI=1S/C13H25N3O5S/c1-10-8-16(9-11(2)21-10)22(19,20)15-6-4-14(5-7-15)12(3)13(17)18/h10-12H,4-9H2,1-3H3,(H,17,18)/t10-,11-,12+/m1/s1
InChIKeyVPDPDYXYAQNRNA-UTUOFQBUSA-N
MW335.43 g/mol
LogP-0.57
Rot. Bonds4

About (2S)-2-[4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylpiperazin-1-yl]propanoic acid

(2S)-2-[4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylpiperazin-1-yl]propanoic acid (PubChem CID 125149387) has the molecular formula C13H25N3O5S and a molecular weight of 335.43 g/mol. Its IUPAC name is (2S)-2-[4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylpiperazin-1-yl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylpiperazin-1-yl]propanoic acid
PubChem CID125149387
Molecular FormulaC13H25N3O5S
Molecular Weight335.43 g/mol
Exact Mass335.15
IUPAC Name(2S)-2-[4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylpiperazin-1-yl]propanoic acid
SMILESC[C@@H]1CN(S(=O)(=O)N2CCN([C@@H](C)C(=O)O)CC2)C[C@@H](C)O1
InChIInChI=1S/C13H25N3O5S/c1-10-8-16(9-11(2)21-10)22(19,20)15-6-4-14(5-7-15)12(3)13(17)18/h10-12H,4-9H2,1-3H3,(H,17,18)/t10-,11-,12+/m1/s1
InChIKeyVPDPDYXYAQNRNA-UTUOFQBUSA-N
XLogP-0.57
TPSA90.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.43
LogP ≤ 5-0.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylpiperazin-1-yl]propanoic acid?
The IUPAC name of (2S)-2-[4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylpiperazin-1-yl]propanoic acid (CID 125149387) is (2S)-2-[4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylpiperazin-1-yl]propanoic acid.
What is the SMILES notation for (2S)-2-[4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylpiperazin-1-yl]propanoic acid?
The canonical SMILES for (2S)-2-[4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylpiperazin-1-yl]propanoic acid is C[C@@H]1CN(S(=O)(=O)N2CCN([C@@H](C)C(=O)O)CC2)C[C@@H](C)O1.
What is the InChIKey of (2S)-2-[4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylpiperazin-1-yl]propanoic acid?
The InChIKey is VPDPDYXYAQNRNA-UTUOFQBUSA-N. The full InChI is InChI=1S/C13H25N3O5S/c1-10-8-16(9-11(2)21-10)22(19,20)15-6-4-14(5-7-15)12(3)13(17)18/h10-12H,4-9H2,1-3H3,(H,17,18)/t10-,11-,12+/m1/s1.
What are the key properties of (2S)-2-[4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylpiperazin-1-yl]propanoic acid?
(2S)-2-[4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylpiperazin-1-yl]propanoic acid has a molecular weight of 335.43 g/mol, XLogP of -0.57, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylpiperazin-1-yl]propanoic acid is sourced from PubChem (CID 125149387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).