3-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methylbenzoyl]piperazin-1-yl]propanoic acid

C19H24N4O5 — CID 171800397

IUPAC3-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methylbenzoyl]piperazin-1-yl]propanoic acid
SMILESCc1ccc(C(=O)N2CCN(CCC(=O)O)CC2)cc1N1CCC(=O)NC1=O
InChIInChI=1S/C19H24N4O5/c1-13-2-3-14(12-15(13)23-7-4-16(24)20-19(23)28)18(27)22-10-8-21(9-11-22)6-5-17(25)26/h2-3,12H,4-11H2,1H3,(H,25,26)(H,20,24,28)
InChIKeyYEPJCLCHKZTVEM-UHFFFAOYSA-N
MW388.42 g/mol
LogP0.67
Rot. Bonds5

About 3-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methylbenzoyl]piperazin-1-yl]propanoic acid

3-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methylbenzoyl]piperazin-1-yl]propanoic acid (PubChem CID 171800397) has the molecular formula C19H24N4O5 and a molecular weight of 388.42 g/mol. Its IUPAC name is 3-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methylbenzoyl]piperazin-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methylbenzoyl]piperazin-1-yl]propanoic acid
PubChem CID171800397
Molecular FormulaC19H24N4O5
Molecular Weight388.42 g/mol
Exact Mass388.17
IUPAC Name3-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methylbenzoyl]piperazin-1-yl]propanoic acid
SMILESCc1ccc(C(=O)N2CCN(CCC(=O)O)CC2)cc1N1CCC(=O)NC1=O
InChIInChI=1S/C19H24N4O5/c1-13-2-3-14(12-15(13)23-7-4-16(24)20-19(23)28)18(27)22-10-8-21(9-11-22)6-5-17(25)26/h2-3,12H,4-11H2,1H3,(H,25,26)(H,20,24,28)
InChIKeyYEPJCLCHKZTVEM-UHFFFAOYSA-N
XLogP0.67
TPSA110.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.42
LogP ≤ 50.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methylbenzoyl]piperazin-1-yl]propanoic acid?
The IUPAC name of 3-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methylbenzoyl]piperazin-1-yl]propanoic acid (CID 171800397) is 3-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methylbenzoyl]piperazin-1-yl]propanoic acid.
What is the SMILES notation for 3-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methylbenzoyl]piperazin-1-yl]propanoic acid?
The canonical SMILES for 3-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methylbenzoyl]piperazin-1-yl]propanoic acid is Cc1ccc(C(=O)N2CCN(CCC(=O)O)CC2)cc1N1CCC(=O)NC1=O.
What is the InChIKey of 3-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methylbenzoyl]piperazin-1-yl]propanoic acid?
The InChIKey is YEPJCLCHKZTVEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N4O5/c1-13-2-3-14(12-15(13)23-7-4-16(24)20-19(23)28)18(27)22-10-8-21(9-11-22)6-5-17(25)26/h2-3,12H,4-11H2,1H3,(H,25,26)(H,20,24,28).
What are the key properties of 3-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methylbenzoyl]piperazin-1-yl]propanoic acid?
3-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methylbenzoyl]piperazin-1-yl]propanoic acid has a molecular weight of 388.42 g/mol, XLogP of 0.67, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methylbenzoyl]piperazin-1-yl]propanoic acid is sourced from PubChem (CID 171800397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).