(2S)-2-(4-methylsulfonylpiperazin-1-yl)propanoic acid

C8H16N2O4S — CID 28705266

IUPAC(2S)-2-(4-methylsulfonylpiperazin-1-yl)propanoic acid
SMILESC[C@@H](C(=O)O)N1CCN(S(C)(=O)=O)CC1
InChIInChI=1S/C8H16N2O4S/c1-7(8(11)12)9-3-5-10(6-4-9)15(2,13)14/h7H,3-6H2,1-2H3,(H,11,12)/t7-/m0/s1
InChIKeyKVPRLOZBIFPOTO-ZETCQYMHSA-N
MW236.29 g/mol
LogP-0.96
Rot. Bonds3

About (2S)-2-(4-methylsulfonylpiperazin-1-yl)propanoic acid

(2S)-2-(4-methylsulfonylpiperazin-1-yl)propanoic acid (PubChem CID 28705266) has the molecular formula C8H16N2O4S and a molecular weight of 236.29 g/mol. Its IUPAC name is (2S)-2-(4-methylsulfonylpiperazin-1-yl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-(4-methylsulfonylpiperazin-1-yl)propanoic acid
PubChem CID28705266
Molecular FormulaC8H16N2O4S
Molecular Weight236.29 g/mol
Exact Mass236.08
IUPAC Name(2S)-2-(4-methylsulfonylpiperazin-1-yl)propanoic acid
SMILESC[C@@H](C(=O)O)N1CCN(S(C)(=O)=O)CC1
InChIInChI=1S/C8H16N2O4S/c1-7(8(11)12)9-3-5-10(6-4-9)15(2,13)14/h7H,3-6H2,1-2H3,(H,11,12)/t7-/m0/s1
InChIKeyKVPRLOZBIFPOTO-ZETCQYMHSA-N
XLogP-0.96
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.29
LogP ≤ 5-0.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-Methanesulfonylpiperazin-1-yl)acetic acid
CID 16243976
2-[4-(Trifluoromethylsulfonyl)piperazin-1-yl]propanoic acid
CID 55058120
2-[4-(Difluoromethylsulfonyl)piperazin-1-yl]propanoic acid
CID 62309663
2-[4-(4,4,4-Trifluorobutylsulfonyl)piperazin-1-yl]propanoic acid
CID 83047135
2-[4-(1-Carboxyethyl)piperazin-1-yl]propanoic acid
CID 19080632
4-(ethylsulfonyl)-1-Piperazineacetic acid
CID 28705094
Methyl 2-(4-(ethylsulfonyl)piperazin-1-yl)propanoate
CID 49627175
(S)-Methyl 2-(4-(methylsulfonyl)piperazin-1-yl)propanoate
CID 52366487
2-[(1-Methanesulfonyl-piperidin-4-yl)-methyl-amino]-2-methyl-propionic acid
CID 58297268
2-(1,1-Dioxo-2-propan-2-yl-1,2,5-thiadiazinan-5-yl)-2-methylpropanoic acid
CID 58737702
2-[2-(2-Methylpropyl)-1,1-dioxo-1,2,5-thiadiazinan-5-yl]acetic acid
CID 58737722
(2S)-2-(2-butyl-1,1-dioxo-1,2,5-thiadiazinan-5-yl)propanoic acid
CID 58737727

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-methylsulfonylpiperazin-1-yl)propanoic acid?
The IUPAC name of (2S)-2-(4-methylsulfonylpiperazin-1-yl)propanoic acid (CID 28705266) is (2S)-2-(4-methylsulfonylpiperazin-1-yl)propanoic acid.
What is the SMILES notation for (2S)-2-(4-methylsulfonylpiperazin-1-yl)propanoic acid?
The canonical SMILES for (2S)-2-(4-methylsulfonylpiperazin-1-yl)propanoic acid is C[C@@H](C(=O)O)N1CCN(S(C)(=O)=O)CC1.
What is the InChIKey of (2S)-2-(4-methylsulfonylpiperazin-1-yl)propanoic acid?
The InChIKey is KVPRLOZBIFPOTO-ZETCQYMHSA-N. The full InChI is InChI=1S/C8H16N2O4S/c1-7(8(11)12)9-3-5-10(6-4-9)15(2,13)14/h7H,3-6H2,1-2H3,(H,11,12)/t7-/m0/s1.
What are the key properties of (2S)-2-(4-methylsulfonylpiperazin-1-yl)propanoic acid?
(2S)-2-(4-methylsulfonylpiperazin-1-yl)propanoic acid has a molecular weight of 236.29 g/mol, XLogP of -0.96, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-methylsulfonylpiperazin-1-yl)propanoic acid is sourced from PubChem (CID 28705266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).