2-[4-[methyl(2-methylsulfonylethyl)carbamoyl]piperazin-1-yl]propanoic acid

C12H23N3O5S — CID 79846116

IUPAC2-[4-[methyl(2-methylsulfonylethyl)carbamoyl]piperazin-1-yl]propanoic acid
SMILESCC(C(=O)O)N1CCN(C(=O)N(C)CCS(C)(=O)=O)CC1
InChIInChI=1S/C12H23N3O5S/c1-10(11(16)17)14-4-6-15(7-5-14)12(18)13(2)8-9-21(3,19)20/h10H,4-9H2,1-3H3,(H,16,17)
InChIKeyAKMKYNRCUIAAQN-UHFFFAOYSA-N
MW321.40 g/mol
LogP-0.83
Rot. Bonds5

About 2-[4-[methyl(2-methylsulfonylethyl)carbamoyl]piperazin-1-yl]propanoic acid

2-[4-[methyl(2-methylsulfonylethyl)carbamoyl]piperazin-1-yl]propanoic acid (PubChem CID 79846116) has the molecular formula C12H23N3O5S and a molecular weight of 321.40 g/mol. Its IUPAC name is 2-[4-[methyl(2-methylsulfonylethyl)carbamoyl]piperazin-1-yl]propanoic acid.

Molecular Properties

Compound Name2-[4-[methyl(2-methylsulfonylethyl)carbamoyl]piperazin-1-yl]propanoic acid
PubChem CID79846116
Molecular FormulaC12H23N3O5S
Molecular Weight321.40 g/mol
Exact Mass321.14
IUPAC Name2-[4-[methyl(2-methylsulfonylethyl)carbamoyl]piperazin-1-yl]propanoic acid
SMILESCC(C(=O)O)N1CCN(C(=O)N(C)CCS(C)(=O)=O)CC1
InChIInChI=1S/C12H23N3O5S/c1-10(11(16)17)14-4-6-15(7-5-14)12(18)13(2)8-9-21(3,19)20/h10H,4-9H2,1-3H3,(H,16,17)
InChIKeyAKMKYNRCUIAAQN-UHFFFAOYSA-N
XLogP-0.83
TPSA98.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.40
LogP ≤ 5-0.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-[2-hydroxyethyl(methyl)carbamoyl]piperazin-1-yl]propanoic acid
CID 62309701
2-[4-[ethyl(methyl)carbamoyl]piperazin-1-yl]propanoic acid
CID 62311309
2-[4-[2-ethoxyethyl(methyl)carbamoyl]piperazin-1-yl]propanoic acid
CID 81058100
2-[4-[1-hydroxypropan-2-yl(methyl)carbamoyl]piperazin-1-yl]propanoic acid
CID 104552966
2-[4-[methyl(pentan-2-yl)carbamoyl]piperazin-1-yl]propanoic acid
CID 62311696
2-(4-propan-2-ylpiperazin-1-yl)propanoic acid
CID 43585425
2-[4-[cyclohexyl(methyl)carbamoyl]piperazin-1-yl]propanoic acid
CID 62309502
2-[4-[4-(dimethylamino)butylcarbamoyl]piperazin-1-yl]propanoic acid
CID 62310718
(2R)-2-(4-ethoxycarbonylpiperazin-1-yl)propanoic acid
CID 94396893
2-[4-(2-methylsulfanylacetyl)piperazin-1-yl]propanoic acid
CID 62317940
2-[4-[3-(dimethylamino)propyl]piperazin-1-yl]propanoic acid
CID 114525897
(2R)-3-hydroxy-2-[[methyl(2-methylsulfonylethyl)carbamoyl]amino]propanoic acid
CID 80756409

Frequently Asked Questions

What is the IUPAC name of 2-[4-[methyl(2-methylsulfonylethyl)carbamoyl]piperazin-1-yl]propanoic acid?
The IUPAC name of 2-[4-[methyl(2-methylsulfonylethyl)carbamoyl]piperazin-1-yl]propanoic acid (CID 79846116) is 2-[4-[methyl(2-methylsulfonylethyl)carbamoyl]piperazin-1-yl]propanoic acid.
What is the SMILES notation for 2-[4-[methyl(2-methylsulfonylethyl)carbamoyl]piperazin-1-yl]propanoic acid?
The canonical SMILES for 2-[4-[methyl(2-methylsulfonylethyl)carbamoyl]piperazin-1-yl]propanoic acid is CC(C(=O)O)N1CCN(C(=O)N(C)CCS(C)(=O)=O)CC1.
What is the InChIKey of 2-[4-[methyl(2-methylsulfonylethyl)carbamoyl]piperazin-1-yl]propanoic acid?
The InChIKey is AKMKYNRCUIAAQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N3O5S/c1-10(11(16)17)14-4-6-15(7-5-14)12(18)13(2)8-9-21(3,19)20/h10H,4-9H2,1-3H3,(H,16,17).
What are the key properties of 2-[4-[methyl(2-methylsulfonylethyl)carbamoyl]piperazin-1-yl]propanoic acid?
2-[4-[methyl(2-methylsulfonylethyl)carbamoyl]piperazin-1-yl]propanoic acid has a molecular weight of 321.40 g/mol, XLogP of -0.83, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[methyl(2-methylsulfonylethyl)carbamoyl]piperazin-1-yl]propanoic acid is sourced from PubChem (CID 79846116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).