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

C10H19N3O5S — CID 64582929

IUPAC2-acetamido-3-(4-methylsulfonylpiperazin-1-yl)propanoic acid
SMILESCC(=O)NC(CN1CCN(S(C)(=O)=O)CC1)C(=O)O
InChIInChI=1S/C10H19N3O5S/c1-8(14)11-9(10(15)16)7-12-3-5-13(6-4-12)19(2,17)18/h9H,3-7H2,1-2H3,(H,11,14)(H,15,16)
InChIKeyJPGBXZKTYOADQF-UHFFFAOYSA-N
MW293.34 g/mol
LogP-1.85
Rot. Bonds5

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

2-acetamido-3-(4-methylsulfonylpiperazin-1-yl)propanoic acid (PubChem CID 64582929) has the molecular formula C10H19N3O5S and a molecular weight of 293.34 g/mol. Its IUPAC name is 2-acetamido-3-(4-methylsulfonylpiperazin-1-yl)propanoic acid.

Molecular Properties

Compound Name2-acetamido-3-(4-methylsulfonylpiperazin-1-yl)propanoic acid
PubChem CID64582929
Molecular FormulaC10H19N3O5S
Molecular Weight293.34 g/mol
Exact Mass293.10
IUPAC Name2-acetamido-3-(4-methylsulfonylpiperazin-1-yl)propanoic acid
SMILESCC(=O)NC(CN1CCN(S(C)(=O)=O)CC1)C(=O)O
InChIInChI=1S/C10H19N3O5S/c1-8(14)11-9(10(15)16)7-12-3-5-13(6-4-12)19(2,17)18/h9H,3-7H2,1-2H3,(H,11,14)(H,15,16)
InChIKeyJPGBXZKTYOADQF-UHFFFAOYSA-N
XLogP-1.85
TPSA107.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.34
LogP ≤ 5-1.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-(methylamino)-3-(4-methylsulfonylpiperazin-1-yl)propanoic acid
CID 62992791
2-acetamido-3-(4-propylpiperazin-1-yl)propanoic acid
CID 64581512
2-acetamido-3-(4-methylpiperidin-1-yl)propanoic acid
CID 64581514
2-acetamido-3-(4-ethyl-4-methylpiperidin-1-yl)propanoic acid
CID 64582932
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
2-acetamido-3-[2-(4-methylpiperazin-1-yl)ethylsulfonyl]propanoic acid
CID 107768180
2-acetamido-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-diazepan-1-yl]propanoic acid
CID 104933588
2-acetamido-3-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)propanoic acid
CID 66392329
2-acetamido-3-(3-oxopiperazin-1-yl)propanoic acid
CID 64582295
2-acetamido-3-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)propanoic acid
CID 64582931
sodium;(2S)-2-acetamido-3-sulfopropanoic acid;hydride
CID 173222735

Frequently Asked Questions

What is the IUPAC name of 2-acetamido-3-(4-methylsulfonylpiperazin-1-yl)propanoic acid?
The IUPAC name of 2-acetamido-3-(4-methylsulfonylpiperazin-1-yl)propanoic acid (CID 64582929) is 2-acetamido-3-(4-methylsulfonylpiperazin-1-yl)propanoic acid.
What is the SMILES notation for 2-acetamido-3-(4-methylsulfonylpiperazin-1-yl)propanoic acid?
The canonical SMILES for 2-acetamido-3-(4-methylsulfonylpiperazin-1-yl)propanoic acid is CC(=O)NC(CN1CCN(S(C)(=O)=O)CC1)C(=O)O.
What is the InChIKey of 2-acetamido-3-(4-methylsulfonylpiperazin-1-yl)propanoic acid?
The InChIKey is JPGBXZKTYOADQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19N3O5S/c1-8(14)11-9(10(15)16)7-12-3-5-13(6-4-12)19(2,17)18/h9H,3-7H2,1-2H3,(H,11,14)(H,15,16).
What are the key properties of 2-acetamido-3-(4-methylsulfonylpiperazin-1-yl)propanoic acid?
2-acetamido-3-(4-methylsulfonylpiperazin-1-yl)propanoic acid has a molecular weight of 293.34 g/mol, XLogP of -1.85, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-3-(4-methylsulfonylpiperazin-1-yl)propanoic acid is sourced from PubChem (CID 64582929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).