2-(methylamino)-3-(4-methylsulfonylpiperazin-1-yl)propanoic acid

C9H19N3O4S — CID 62992791

IUPAC2-(methylamino)-3-(4-methylsulfonylpiperazin-1-yl)propanoic acid
SMILESCNC(CN1CCN(S(C)(=O)=O)CC1)C(=O)O
InChIInChI=1S/C9H19N3O4S/c1-10-8(9(13)14)7-11-3-5-12(6-4-11)17(2,15)16/h8,10H,3-7H2,1-2H3,(H,13,14)
InChIKeyQLCFXQFBEGEDKE-UHFFFAOYSA-N
MW265.33 g/mol
LogP-1.76
Rot. Bonds5

About 2-(methylamino)-3-(4-methylsulfonylpiperazin-1-yl)propanoic acid

2-(methylamino)-3-(4-methylsulfonylpiperazin-1-yl)propanoic acid (PubChem CID 62992791) has the molecular formula C9H19N3O4S and a molecular weight of 265.33 g/mol. Its IUPAC name is 2-(methylamino)-3-(4-methylsulfonylpiperazin-1-yl)propanoic acid.

Molecular Properties

Compound Name2-(methylamino)-3-(4-methylsulfonylpiperazin-1-yl)propanoic acid
PubChem CID62992791
Molecular FormulaC9H19N3O4S
Molecular Weight265.33 g/mol
Exact Mass265.11
IUPAC Name2-(methylamino)-3-(4-methylsulfonylpiperazin-1-yl)propanoic acid
SMILESCNC(CN1CCN(S(C)(=O)=O)CC1)C(=O)O
InChIInChI=1S/C9H19N3O4S/c1-10-8(9(13)14)7-11-3-5-12(6-4-11)17(2,15)16/h8,10H,3-7H2,1-2H3,(H,13,14)
InChIKeyQLCFXQFBEGEDKE-UHFFFAOYSA-N
XLogP-1.76
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.33
LogP ≤ 5-1.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-acetamido-3-(4-methylsulfonylpiperazin-1-yl)propanoic acid
CID 64582929
3,3,3-trifluoro-2-[(4-methylsulfonylpiperazin-1-yl)methyl]propanoic acid
CID 80996747
2-ethoxy-3-(4-methylsulfonylpiperazin-1-yl)propanoic acid
CID 63074930
1-methoxy-N-methyl-3-(4-methylsulfonylpiperazin-1-yl)propan-2-amine
CID 107505701
N-ethyl-2-(4-methylsulfonylpiperazin-1-yl)acetamide
CID 27128586
1-methylsulfonyl-4-[2-methylsulfonyl-2-[1-methylsulfonyl-2-(4-methylsulfonylpiperazin-1-yl)ethoxy]ethyl]piperazine
CID 174658352
3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-(methylamino)propanoic acid
CID 104960300
3-(3,4-dimethoxypyrrolidin-1-yl)-2-(methylamino)propanoic acid
CID 103538160
2-(4-methylsulfonylpiperazin-1-yl)ethanol
CID 2762426
4-methyl-1-(4-methylsulfonylpiperazin-1-yl)pentan-2-amine
CID 63004932
2-(propan-2-ylamino)-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propanoic acid
CID 62967934
N-methyl-1-(4-methylsulfonylpiperazin-1-yl)ethanamine
CID 123373114

Frequently Asked Questions

What is the IUPAC name of 2-(methylamino)-3-(4-methylsulfonylpiperazin-1-yl)propanoic acid?
The IUPAC name of 2-(methylamino)-3-(4-methylsulfonylpiperazin-1-yl)propanoic acid (CID 62992791) is 2-(methylamino)-3-(4-methylsulfonylpiperazin-1-yl)propanoic acid.
What is the SMILES notation for 2-(methylamino)-3-(4-methylsulfonylpiperazin-1-yl)propanoic acid?
The canonical SMILES for 2-(methylamino)-3-(4-methylsulfonylpiperazin-1-yl)propanoic acid is CNC(CN1CCN(S(C)(=O)=O)CC1)C(=O)O.
What is the InChIKey of 2-(methylamino)-3-(4-methylsulfonylpiperazin-1-yl)propanoic acid?
The InChIKey is QLCFXQFBEGEDKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19N3O4S/c1-10-8(9(13)14)7-11-3-5-12(6-4-11)17(2,15)16/h8,10H,3-7H2,1-2H3,(H,13,14).
What are the key properties of 2-(methylamino)-3-(4-methylsulfonylpiperazin-1-yl)propanoic acid?
2-(methylamino)-3-(4-methylsulfonylpiperazin-1-yl)propanoic acid has a molecular weight of 265.33 g/mol, XLogP of -1.76, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(methylamino)-3-(4-methylsulfonylpiperazin-1-yl)propanoic acid is sourced from PubChem (CID 62992791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).