3-[[1-(4-cyanophenyl)-2-oxopiperidin-3-yl]carbamoyl-methylamino]propanoic acid

C17H20N4O4 — CID 122009523

IUPAC3-[[1-(4-cyanophenyl)-2-oxopiperidin-3-yl]carbamoyl-methylamino]propanoic acid
SMILESCN(CCC(=O)O)C(=O)NC1CCCN(c2ccc(C#N)cc2)C1=O
InChIInChI=1S/C17H20N4O4/c1-20(10-8-15(22)23)17(25)19-14-3-2-9-21(16(14)24)13-6-4-12(11-18)5-7-13/h4-7,14H,2-3,8-10H2,1H3,(H,19,25)(H,22,23)
InChIKeyBNVWVMWGNNRHNU-UHFFFAOYSA-N
MW344.37 g/mol
LogP1.17
Rot. Bonds5

About 3-[[1-(4-cyanophenyl)-2-oxopiperidin-3-yl]carbamoyl-methylamino]propanoic acid

3-[[1-(4-cyanophenyl)-2-oxopiperidin-3-yl]carbamoyl-methylamino]propanoic acid (PubChem CID 122009523) has the molecular formula C17H20N4O4 and a molecular weight of 344.37 g/mol. Its IUPAC name is 3-[[1-(4-cyanophenyl)-2-oxopiperidin-3-yl]carbamoyl-methylamino]propanoic acid.

Molecular Properties

Compound Name3-[[1-(4-cyanophenyl)-2-oxopiperidin-3-yl]carbamoyl-methylamino]propanoic acid
PubChem CID122009523
Molecular FormulaC17H20N4O4
Molecular Weight344.37 g/mol
Exact Mass344.15
IUPAC Name3-[[1-(4-cyanophenyl)-2-oxopiperidin-3-yl]carbamoyl-methylamino]propanoic acid
SMILESCN(CCC(=O)O)C(=O)NC1CCCN(c2ccc(C#N)cc2)C1=O
InChIInChI=1S/C17H20N4O4/c1-20(10-8-15(22)23)17(25)19-14-3-2-9-21(16(14)24)13-6-4-12(11-18)5-7-13/h4-7,14H,2-3,8-10H2,1H3,(H,19,25)(H,22,23)
InChIKeyBNVWVMWGNNRHNU-UHFFFAOYSA-N
XLogP1.17
TPSA113.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.37
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[1-(4-cyanophenyl)-2-oxopiperidin-3-yl]carbamoyl-methylamino]propanoic acid?
The IUPAC name of 3-[[1-(4-cyanophenyl)-2-oxopiperidin-3-yl]carbamoyl-methylamino]propanoic acid (CID 122009523) is 3-[[1-(4-cyanophenyl)-2-oxopiperidin-3-yl]carbamoyl-methylamino]propanoic acid.
What is the SMILES notation for 3-[[1-(4-cyanophenyl)-2-oxopiperidin-3-yl]carbamoyl-methylamino]propanoic acid?
The canonical SMILES for 3-[[1-(4-cyanophenyl)-2-oxopiperidin-3-yl]carbamoyl-methylamino]propanoic acid is CN(CCC(=O)O)C(=O)NC1CCCN(c2ccc(C#N)cc2)C1=O.
What is the InChIKey of 3-[[1-(4-cyanophenyl)-2-oxopiperidin-3-yl]carbamoyl-methylamino]propanoic acid?
The InChIKey is BNVWVMWGNNRHNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O4/c1-20(10-8-15(22)23)17(25)19-14-3-2-9-21(16(14)24)13-6-4-12(11-18)5-7-13/h4-7,14H,2-3,8-10H2,1H3,(H,19,25)(H,22,23).
What are the key properties of 3-[[1-(4-cyanophenyl)-2-oxopiperidin-3-yl]carbamoyl-methylamino]propanoic acid?
3-[[1-(4-cyanophenyl)-2-oxopiperidin-3-yl]carbamoyl-methylamino]propanoic acid has a molecular weight of 344.37 g/mol, XLogP of 1.17, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(4-cyanophenyl)-2-oxopiperidin-3-yl]carbamoyl-methylamino]propanoic acid is sourced from PubChem (CID 122009523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).