(2S)-2-methyl-3-(4-methylpiperazin-1-yl)sulfonylpropanoic acid

C9H18N2O4S — CID 28710111

IUPAC(2S)-2-methyl-3-(4-methylpiperazin-1-yl)sulfonylpropanoic acid
SMILESC[C@H](CS(=O)(=O)N1CCN(C)CC1)C(=O)O
InChIInChI=1S/C9H18N2O4S/c1-8(9(12)13)7-16(14,15)11-5-3-10(2)4-6-11/h8H,3-7H2,1-2H3,(H,12,13)/t8-/m1/s1
InChIKeyZBMFWPXYXWFVKD-MRVPVSSYSA-N
MW250.32 g/mol
LogP-0.72
Rot. Bonds4

About (2S)-2-methyl-3-(4-methylpiperazin-1-yl)sulfonylpropanoic acid

(2S)-2-methyl-3-(4-methylpiperazin-1-yl)sulfonylpropanoic acid (PubChem CID 28710111) has the molecular formula C9H18N2O4S and a molecular weight of 250.32 g/mol. Its IUPAC name is (2S)-2-methyl-3-(4-methylpiperazin-1-yl)sulfonylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-methyl-3-(4-methylpiperazin-1-yl)sulfonylpropanoic acid
PubChem CID28710111
Molecular FormulaC9H18N2O4S
Molecular Weight250.32 g/mol
Exact Mass250.10
IUPAC Name(2S)-2-methyl-3-(4-methylpiperazin-1-yl)sulfonylpropanoic acid
SMILESC[C@H](CS(=O)(=O)N1CCN(C)CC1)C(=O)O
InChIInChI=1S/C9H18N2O4S/c1-8(9(12)13)7-16(14,15)11-5-3-10(2)4-6-11/h8H,3-7H2,1-2H3,(H,12,13)/t8-/m1/s1
InChIKeyZBMFWPXYXWFVKD-MRVPVSSYSA-N
XLogP-0.72
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.32
LogP ≤ 5-0.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-methyl-3-(4-methylpiperazin-1-yl)sulfonylpropanoic acid?
The IUPAC name of (2S)-2-methyl-3-(4-methylpiperazin-1-yl)sulfonylpropanoic acid (CID 28710111) is (2S)-2-methyl-3-(4-methylpiperazin-1-yl)sulfonylpropanoic acid.
What is the SMILES notation for (2S)-2-methyl-3-(4-methylpiperazin-1-yl)sulfonylpropanoic acid?
The canonical SMILES for (2S)-2-methyl-3-(4-methylpiperazin-1-yl)sulfonylpropanoic acid is C[C@H](CS(=O)(=O)N1CCN(C)CC1)C(=O)O.
What is the InChIKey of (2S)-2-methyl-3-(4-methylpiperazin-1-yl)sulfonylpropanoic acid?
The InChIKey is ZBMFWPXYXWFVKD-MRVPVSSYSA-N. The full InChI is InChI=1S/C9H18N2O4S/c1-8(9(12)13)7-16(14,15)11-5-3-10(2)4-6-11/h8H,3-7H2,1-2H3,(H,12,13)/t8-/m1/s1.
What are the key properties of (2S)-2-methyl-3-(4-methylpiperazin-1-yl)sulfonylpropanoic acid?
(2S)-2-methyl-3-(4-methylpiperazin-1-yl)sulfonylpropanoic acid has a molecular weight of 250.32 g/mol, XLogP of -0.72, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-methyl-3-(4-methylpiperazin-1-yl)sulfonylpropanoic acid is sourced from PubChem (CID 28710111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).