2-acetamido-3-[2-(4-methylpiperazin-1-yl)ethylsulfonyl]propanoic acid

C12H23N3O5S — CID 107768180

IUPAC2-acetamido-3-[2-(4-methylpiperazin-1-yl)ethylsulfonyl]propanoic acid
SMILESCC(=O)NC(CS(=O)(=O)CCN1CCN(C)CC1)C(=O)O
InChIInChI=1S/C12H23N3O5S/c1-10(16)13-11(12(17)18)9-21(19,20)8-7-15-5-3-14(2)4-6-15/h11H,3-9H2,1-2H3,(H,13,16)(H,17,18)
InChIKeyFOFUZIZDNORVPY-UHFFFAOYSA-N
MW321.40 g/mol
LogP-1.76
Rot. Bonds7

About 2-acetamido-3-[2-(4-methylpiperazin-1-yl)ethylsulfonyl]propanoic acid

2-acetamido-3-[2-(4-methylpiperazin-1-yl)ethylsulfonyl]propanoic acid (PubChem CID 107768180) has the molecular formula C12H23N3O5S and a molecular weight of 321.40 g/mol. Its IUPAC name is 2-acetamido-3-[2-(4-methylpiperazin-1-yl)ethylsulfonyl]propanoic acid.

Molecular Properties

Compound Name2-acetamido-3-[2-(4-methylpiperazin-1-yl)ethylsulfonyl]propanoic acid
PubChem CID107768180
Molecular FormulaC12H23N3O5S
Molecular Weight321.40 g/mol
Exact Mass321.14
IUPAC Name2-acetamido-3-[2-(4-methylpiperazin-1-yl)ethylsulfonyl]propanoic acid
SMILESCC(=O)NC(CS(=O)(=O)CCN1CCN(C)CC1)C(=O)O
InChIInChI=1S/C12H23N3O5S/c1-10(16)13-11(12(17)18)9-21(19,20)8-7-15-5-3-14(2)4-6-15/h11H,3-9H2,1-2H3,(H,13,16)(H,17,18)
InChIKeyFOFUZIZDNORVPY-UHFFFAOYSA-N
XLogP-1.76
TPSA107.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.40
LogP ≤ 5-1.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-2-acetamido-3-(2-propan-2-ylsulfonylethylsulfonyl)propanoic acid
CID 107774935
2-acetamido-3-(4-propylpiperazin-1-yl)propanoic acid
CID 64581512
2-acetamido-3-(2-ethylsulfanylethylsulfonyl)propanoic acid
CID 107768193
2-acetamido-3-(4-methylsulfonylpiperazin-1-yl)propanoic acid
CID 64582929
(2R)-2-acetamido-3-[2-(1-methylpyrazol-4-yl)ethylsulfonyl]propanoic acid
CID 107774880
3-[2-(4-methylpiperazin-1-yl)ethylsulfonyl]propanoic acid
CID 82892158
2-acetamido-3-[2-(methylamino)-2-oxoethyl]sulfonylpropanoic acid
CID 107768273
2-acetamido-3-(cyclobutylmethylsulfonyl)propanoic acid
CID 107768084
2-acetamido-3-[2-(2,2,2-trifluoroethoxy)ethylsulfonyl]propanoic acid
CID 107768132
(2R)-2-acetamido-3-[2-(butan-2-ylamino)-2-oxoethyl]sulfonylpropanoic acid
CID 107774946
2-acetamido-3-[2-(butan-2-ylamino)-2-oxoethyl]sulfonylpropanoic acid
CID 107768155
sodium;(2S)-2-acetamido-3-sulfopropanoic acid;hydride
CID 173222735

Frequently Asked Questions

What is the IUPAC name of 2-acetamido-3-[2-(4-methylpiperazin-1-yl)ethylsulfonyl]propanoic acid?
The IUPAC name of 2-acetamido-3-[2-(4-methylpiperazin-1-yl)ethylsulfonyl]propanoic acid (CID 107768180) is 2-acetamido-3-[2-(4-methylpiperazin-1-yl)ethylsulfonyl]propanoic acid.
What is the SMILES notation for 2-acetamido-3-[2-(4-methylpiperazin-1-yl)ethylsulfonyl]propanoic acid?
The canonical SMILES for 2-acetamido-3-[2-(4-methylpiperazin-1-yl)ethylsulfonyl]propanoic acid is CC(=O)NC(CS(=O)(=O)CCN1CCN(C)CC1)C(=O)O.
What is the InChIKey of 2-acetamido-3-[2-(4-methylpiperazin-1-yl)ethylsulfonyl]propanoic acid?
The InChIKey is FOFUZIZDNORVPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N3O5S/c1-10(16)13-11(12(17)18)9-21(19,20)8-7-15-5-3-14(2)4-6-15/h11H,3-9H2,1-2H3,(H,13,16)(H,17,18).
What are the key properties of 2-acetamido-3-[2-(4-methylpiperazin-1-yl)ethylsulfonyl]propanoic acid?
2-acetamido-3-[2-(4-methylpiperazin-1-yl)ethylsulfonyl]propanoic acid has a molecular weight of 321.40 g/mol, XLogP of -1.76, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-3-[2-(4-methylpiperazin-1-yl)ethylsulfonyl]propanoic acid is sourced from PubChem (CID 107768180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).