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

C12H23N3O4 — CID 104552966

IUPAC2-[4-[1-hydroxypropan-2-yl(methyl)carbamoyl]piperazin-1-yl]propanoic acid
SMILESCC(C(=O)O)N1CCN(C(=O)N(C)C(C)CO)CC1
InChIInChI=1S/C12H23N3O4/c1-9(8-16)13(3)12(19)15-6-4-14(5-7-15)10(2)11(17)18/h9-10,16H,4-8H2,1-3H3,(H,17,18)
InChIKeyLSLARNGCKXILMP-UHFFFAOYSA-N
MW273.33 g/mol
LogP-0.49
Rot. Bonds4

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

2-[4-[1-hydroxypropan-2-yl(methyl)carbamoyl]piperazin-1-yl]propanoic acid (PubChem CID 104552966) has the molecular formula C12H23N3O4 and a molecular weight of 273.33 g/mol. Its IUPAC name is 2-[4-[1-hydroxypropan-2-yl(methyl)carbamoyl]piperazin-1-yl]propanoic acid.

Molecular Properties

Compound Name2-[4-[1-hydroxypropan-2-yl(methyl)carbamoyl]piperazin-1-yl]propanoic acid
PubChem CID104552966
Molecular FormulaC12H23N3O4
Molecular Weight273.33 g/mol
Exact Mass273.17
IUPAC Name2-[4-[1-hydroxypropan-2-yl(methyl)carbamoyl]piperazin-1-yl]propanoic acid
SMILESCC(C(=O)O)N1CCN(C(=O)N(C)C(C)CO)CC1
InChIInChI=1S/C12H23N3O4/c1-9(8-16)13(3)12(19)15-6-4-14(5-7-15)10(2)11(17)18/h9-10,16H,4-8H2,1-3H3,(H,17,18)
InChIKeyLSLARNGCKXILMP-UHFFFAOYSA-N
XLogP-0.49
TPSA84.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.33
LogP ≤ 5-0.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-[methyl(pentan-2-yl)carbamoyl]piperazin-1-yl]propanoic acid
CID 62311696
2-[4-[ethyl(methyl)carbamoyl]piperazin-1-yl]propanoic acid
CID 62311309
2-[4-[2-hydroxyethyl(methyl)carbamoyl]piperazin-1-yl]propanoic acid
CID 62309701
2-[4-[2-ethoxyethyl(methyl)carbamoyl]piperazin-1-yl]propanoic acid
CID 81058100
(2R)-2-(4-ethoxycarbonylpiperazin-1-yl)propanoic acid
CID 94396893
2-[4-[methyl(2-methylsulfonylethyl)carbamoyl]piperazin-1-yl]propanoic acid
CID 79846116
2-(4-propan-2-ylpiperazin-1-yl)propanoic acid
CID 43585425
2-[4-[ethyl-[2-(methylamino)-2-oxoethyl]carbamoyl]piperazin-1-yl]propanoic acid
CID 62312294
2-[4-[ethyl-(2-methoxy-2-oxoethyl)carbamoyl]piperazin-1-yl]propanoic acid
CID 62311511
2-[4-[cyclohexyl(methyl)carbamoyl]piperazin-1-yl]propanoic acid
CID 62309502
2-[4-(2-methylsulfanylacetyl)piperazin-1-yl]propanoic acid
CID 62317940
(2R)-2-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]propanoic acid
CID 28705148

Frequently Asked Questions

What is the IUPAC name of 2-[4-[1-hydroxypropan-2-yl(methyl)carbamoyl]piperazin-1-yl]propanoic acid?
The IUPAC name of 2-[4-[1-hydroxypropan-2-yl(methyl)carbamoyl]piperazin-1-yl]propanoic acid (CID 104552966) is 2-[4-[1-hydroxypropan-2-yl(methyl)carbamoyl]piperazin-1-yl]propanoic acid.
What is the SMILES notation for 2-[4-[1-hydroxypropan-2-yl(methyl)carbamoyl]piperazin-1-yl]propanoic acid?
The canonical SMILES for 2-[4-[1-hydroxypropan-2-yl(methyl)carbamoyl]piperazin-1-yl]propanoic acid is CC(C(=O)O)N1CCN(C(=O)N(C)C(C)CO)CC1.
What is the InChIKey of 2-[4-[1-hydroxypropan-2-yl(methyl)carbamoyl]piperazin-1-yl]propanoic acid?
The InChIKey is LSLARNGCKXILMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N3O4/c1-9(8-16)13(3)12(19)15-6-4-14(5-7-15)10(2)11(17)18/h9-10,16H,4-8H2,1-3H3,(H,17,18).
What are the key properties of 2-[4-[1-hydroxypropan-2-yl(methyl)carbamoyl]piperazin-1-yl]propanoic acid?
2-[4-[1-hydroxypropan-2-yl(methyl)carbamoyl]piperazin-1-yl]propanoic acid has a molecular weight of 273.33 g/mol, XLogP of -0.49, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[1-hydroxypropan-2-yl(methyl)carbamoyl]piperazin-1-yl]propanoic acid is sourced from PubChem (CID 104552966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).