2-methyl-3-[[1-methyl-2-(1-methylpyrazol-4-yl)-6-oxopiperidine-3-carbonyl]amino]-2-phenylpropanoic acid

C21H26N4O4 — CID 120701552

IUPAC2-methyl-3-[[1-methyl-2-(1-methylpyrazol-4-yl)-6-oxopiperidine-3-carbonyl]amino]-2-phenylpropanoic acid
SMILESCN1C(=O)CCC(C(=O)NCC(C)(C(=O)O)c2ccccc2)C1c1cnn(C)c1
InChIInChI=1S/C21H26N4O4/c1-21(20(28)29,15-7-5-4-6-8-15)13-22-19(27)16-9-10-17(26)25(3)18(16)14-11-23-24(2)12-14/h4-8,11-12,16,18H,9-10,13H2,1-3H3,(H,22,27)(H,28,29)
InChIKeyDIOHQHIILYQUIX-UHFFFAOYSA-N
MW398.46 g/mol
LogP1.49
Rot. Bonds6

About 2-methyl-3-[[1-methyl-2-(1-methylpyrazol-4-yl)-6-oxopiperidine-3-carbonyl]amino]-2-phenylpropanoic acid

2-methyl-3-[[1-methyl-2-(1-methylpyrazol-4-yl)-6-oxopiperidine-3-carbonyl]amino]-2-phenylpropanoic acid (PubChem CID 120701552) has the molecular formula C21H26N4O4 and a molecular weight of 398.46 g/mol. Its IUPAC name is 2-methyl-3-[[1-methyl-2-(1-methylpyrazol-4-yl)-6-oxopiperidine-3-carbonyl]amino]-2-phenylpropanoic acid.

Molecular Properties

Compound Name2-methyl-3-[[1-methyl-2-(1-methylpyrazol-4-yl)-6-oxopiperidine-3-carbonyl]amino]-2-phenylpropanoic acid
PubChem CID120701552
Molecular FormulaC21H26N4O4
Molecular Weight398.46 g/mol
Exact Mass398.20
IUPAC Name2-methyl-3-[[1-methyl-2-(1-methylpyrazol-4-yl)-6-oxopiperidine-3-carbonyl]amino]-2-phenylpropanoic acid
SMILESCN1C(=O)CCC(C(=O)NCC(C)(C(=O)O)c2ccccc2)C1c1cnn(C)c1
InChIInChI=1S/C21H26N4O4/c1-21(20(28)29,15-7-5-4-6-8-15)13-22-19(27)16-9-10-17(26)25(3)18(16)14-11-23-24(2)12-14/h4-8,11-12,16,18H,9-10,13H2,1-3H3,(H,22,27)(H,28,29)
InChIKeyDIOHQHIILYQUIX-UHFFFAOYSA-N
XLogP1.49
TPSA104.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[[1-methyl-2-(1-methylpyrazol-4-yl)-6-oxopiperidine-3-carbonyl]amino]-2-phenylpropanoic acid?
The IUPAC name of 2-methyl-3-[[1-methyl-2-(1-methylpyrazol-4-yl)-6-oxopiperidine-3-carbonyl]amino]-2-phenylpropanoic acid (CID 120701552) is 2-methyl-3-[[1-methyl-2-(1-methylpyrazol-4-yl)-6-oxopiperidine-3-carbonyl]amino]-2-phenylpropanoic acid.
What is the SMILES notation for 2-methyl-3-[[1-methyl-2-(1-methylpyrazol-4-yl)-6-oxopiperidine-3-carbonyl]amino]-2-phenylpropanoic acid?
The canonical SMILES for 2-methyl-3-[[1-methyl-2-(1-methylpyrazol-4-yl)-6-oxopiperidine-3-carbonyl]amino]-2-phenylpropanoic acid is CN1C(=O)CCC(C(=O)NCC(C)(C(=O)O)c2ccccc2)C1c1cnn(C)c1.
What is the InChIKey of 2-methyl-3-[[1-methyl-2-(1-methylpyrazol-4-yl)-6-oxopiperidine-3-carbonyl]amino]-2-phenylpropanoic acid?
The InChIKey is DIOHQHIILYQUIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O4/c1-21(20(28)29,15-7-5-4-6-8-15)13-22-19(27)16-9-10-17(26)25(3)18(16)14-11-23-24(2)12-14/h4-8,11-12,16,18H,9-10,13H2,1-3H3,(H,22,27)(H,28,29).
What are the key properties of 2-methyl-3-[[1-methyl-2-(1-methylpyrazol-4-yl)-6-oxopiperidine-3-carbonyl]amino]-2-phenylpropanoic acid?
2-methyl-3-[[1-methyl-2-(1-methylpyrazol-4-yl)-6-oxopiperidine-3-carbonyl]amino]-2-phenylpropanoic acid has a molecular weight of 398.46 g/mol, XLogP of 1.49, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[[1-methyl-2-(1-methylpyrazol-4-yl)-6-oxopiperidine-3-carbonyl]amino]-2-phenylpropanoic acid is sourced from PubChem (CID 120701552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).