(3S)-3-(4-aminobutyl)piperazine-2,5-dione

C8H15N3O2 — CID 45115653

IUPAC(3S)-3-(4-aminobutyl)piperazine-2,5-dione
SMILESNCCCC[C@@H]1NC(=O)CNC1=O
InChIInChI=1S/C8H15N3O2/c9-4-2-1-3-6-8(13)10-5-7(12)11-6/h6H,1-5,9H2,(H,10,13)(H,11,12)/t6-/m0/s1
InChIKeyOGQVYQIZUYYYKI-LURJTMIESA-N
MW185.23 g/mol
LogP-1.27
Rot. Bonds4

About (3S)-3-(4-aminobutyl)piperazine-2,5-dione

(3S)-3-(4-aminobutyl)piperazine-2,5-dione (PubChem CID 45115653) has the molecular formula C8H15N3O2 and a molecular weight of 185.23 g/mol. Its IUPAC name is (3S)-3-(4-aminobutyl)piperazine-2,5-dione.

Molecular Properties

Compound Name(3S)-3-(4-aminobutyl)piperazine-2,5-dione
PubChem CID45115653
Molecular FormulaC8H15N3O2
Molecular Weight185.23 g/mol
Exact Mass185.12
IUPAC Name(3S)-3-(4-aminobutyl)piperazine-2,5-dione
SMILESNCCCC[C@@H]1NC(=O)CNC1=O
InChIInChI=1S/C8H15N3O2/c9-4-2-1-3-6-8(13)10-5-7(12)11-6/h6H,1-5,9H2,(H,10,13)(H,11,12)/t6-/m0/s1
InChIKeyOGQVYQIZUYYYKI-LURJTMIESA-N
XLogP-1.27
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.23
LogP ≤ 5-1.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(2S,5S,8S,14R,17R,20S)-5-(4-aminobutyl)-20-(carboxymethyl)-8-(hydroxymethyl)-3,6,9,12,15,18,21-heptaoxo-14,17-bis(sulfanylmethyl)-1,4,7,10,13,16,19-heptazacyclohenicos-2-yl]acetic acid
CID 11377535
2-[(2S,5S,8S)-5-(4-aminobutyl)-8-[3-(diaminomethylideneamino)propyl]-3,6,9,12-tetraoxo-1,4,7,10-tetrazacyclododec-2-yl]acetic acid
CID 11178569
(3S,6S,13R)-3,6-bis(4-aminobutyl)-13-nonyl-1,4,7,10-tetrazacyclotridecane-2,5,8,11-tetrone
CID 10529723
(3S,6S)-3,6-bis(4-aminobutyl)piperazine-2,5-dione;dihydrochloride
CID 175673132
(3S)-3-(2-hydroxyethyl)piperazine-2,5-dione
CID 16639267
3-[(2R,5R,14S,17S,20S,29R)-17-(4-aminobutyl)-5,14,20,29-tetrabenzyl-3,6,9,12,15,18,21,24,27,30-decaoxo-1,4,7,10,13,16,19,22,25,28-decazacyclotriacont-2-yl]propanoic acid
CID 172877913
(3S)-3-(4-phenylbutyl)piperazine-2,5-dione
CID 69365417
(3S,6S,9S,15S,21S,24S,27S,33S)-3,6,9,21,27-pentakis(4-aminobutyl)-24-methyl-1,4,7,10,13,19,22,25,28,31-decazatricyclo[31.3.0.015,19]hexatriacontane-2,5,8,11,14,20,23,26,29,32-decone
CID 46834767
(3S,6S,12R,13R)-6-(4-aminobutyl)-13-decyl-3-(2,2-dimethylpropyl)-12-hydroxy-1,4,7,10-tetrazacyclotridecane-2,5,8,11-tetrone
CID 10626254
(3S,6S,13R)-6-(4-aminobutyl)-3-(2-methylpropyl)-13-nonyl-1,4,7,10-tetrazacyclotridecane-2,5,8,11-tetrone
CID 10530284
(6S)-6-(4-aminobutyl)-3-tert-butyl-13-undecyl-1,4,7,10-tetrazacyclotridecane-2,5,8,11-tetrone
CID 177423385
3-(4-aminobutyl)-6-pentylpiperazine-2,5-dione
CID 147838598

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(4-aminobutyl)piperazine-2,5-dione?
The IUPAC name of (3S)-3-(4-aminobutyl)piperazine-2,5-dione (CID 45115653) is (3S)-3-(4-aminobutyl)piperazine-2,5-dione.
What is the SMILES notation for (3S)-3-(4-aminobutyl)piperazine-2,5-dione?
The canonical SMILES for (3S)-3-(4-aminobutyl)piperazine-2,5-dione is NCCCC[C@@H]1NC(=O)CNC1=O.
What is the InChIKey of (3S)-3-(4-aminobutyl)piperazine-2,5-dione?
The InChIKey is OGQVYQIZUYYYKI-LURJTMIESA-N. The full InChI is InChI=1S/C8H15N3O2/c9-4-2-1-3-6-8(13)10-5-7(12)11-6/h6H,1-5,9H2,(H,10,13)(H,11,12)/t6-/m0/s1.
What are the key properties of (3S)-3-(4-aminobutyl)piperazine-2,5-dione?
(3S)-3-(4-aminobutyl)piperazine-2,5-dione has a molecular weight of 185.23 g/mol, XLogP of -1.27, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(4-aminobutyl)piperazine-2,5-dione is sourced from PubChem (CID 45115653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).