3-[(2S,5S)-5-(4-aminobutyl)-3,6-dioxopiperazin-2-yl]propanoic acid

C11H19N3O4 — CID 12071938

IUPAC3-[(2S,5S)-5-(4-aminobutyl)-3,6-dioxopiperazin-2-yl]propanoic acid
SMILESNCCCC[C@@H]1NC(=O)[C@H](CCC(=O)O)NC1=O
InChIInChI=1S/C11H19N3O4/c12-6-2-1-3-7-10(17)14-8(11(18)13-7)4-5-9(15)16/h7-8H,1-6,12H2,(H,13,18)(H,14,17)(H,15,16)/t7-,8-/m0/s1
InChIKeyRQYALSYYBPOTFA-YUMQZZPRSA-N
MW257.29 g/mol
LogP-1.04
Rot. Bonds7

About 3-[(2S,5S)-5-(4-aminobutyl)-3,6-dioxopiperazin-2-yl]propanoic acid

3-[(2S,5S)-5-(4-aminobutyl)-3,6-dioxopiperazin-2-yl]propanoic acid (PubChem CID 12071938) has the molecular formula C11H19N3O4 and a molecular weight of 257.29 g/mol. Its IUPAC name is 3-[(2S,5S)-5-(4-aminobutyl)-3,6-dioxopiperazin-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[(2S,5S)-5-(4-aminobutyl)-3,6-dioxopiperazin-2-yl]propanoic acid
PubChem CID12071938
Molecular FormulaC11H19N3O4
Molecular Weight257.29 g/mol
Exact Mass257.14
IUPAC Name3-[(2S,5S)-5-(4-aminobutyl)-3,6-dioxopiperazin-2-yl]propanoic acid
SMILESNCCCC[C@@H]1NC(=O)[C@H](CCC(=O)O)NC1=O
InChIInChI=1S/C11H19N3O4/c12-6-2-1-3-7-10(17)14-8(11(18)13-7)4-5-9(15)16/h7-8H,1-6,12H2,(H,13,18)(H,14,17)(H,15,16)/t7-,8-/m0/s1
InChIKeyRQYALSYYBPOTFA-YUMQZZPRSA-N
XLogP-1.04
TPSA121.52 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.29
LogP ≤ 5-1.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(2S,5S)-5-(4-aminobutyl)-3,6-dioxopiperazin-2-yl]propanoic acid?
The IUPAC name of 3-[(2S,5S)-5-(4-aminobutyl)-3,6-dioxopiperazin-2-yl]propanoic acid (CID 12071938) is 3-[(2S,5S)-5-(4-aminobutyl)-3,6-dioxopiperazin-2-yl]propanoic acid.
What is the SMILES notation for 3-[(2S,5S)-5-(4-aminobutyl)-3,6-dioxopiperazin-2-yl]propanoic acid?
The canonical SMILES for 3-[(2S,5S)-5-(4-aminobutyl)-3,6-dioxopiperazin-2-yl]propanoic acid is NCCCC[C@@H]1NC(=O)[C@H](CCC(=O)O)NC1=O.
What is the InChIKey of 3-[(2S,5S)-5-(4-aminobutyl)-3,6-dioxopiperazin-2-yl]propanoic acid?
The InChIKey is RQYALSYYBPOTFA-YUMQZZPRSA-N. The full InChI is InChI=1S/C11H19N3O4/c12-6-2-1-3-7-10(17)14-8(11(18)13-7)4-5-9(15)16/h7-8H,1-6,12H2,(H,13,18)(H,14,17)(H,15,16)/t7-,8-/m0/s1.
What are the key properties of 3-[(2S,5S)-5-(4-aminobutyl)-3,6-dioxopiperazin-2-yl]propanoic acid?
3-[(2S,5S)-5-(4-aminobutyl)-3,6-dioxopiperazin-2-yl]propanoic acid has a molecular weight of 257.29 g/mol, XLogP of -1.04, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S,5S)-5-(4-aminobutyl)-3,6-dioxopiperazin-2-yl]propanoic acid is sourced from PubChem (CID 12071938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).