(2S)-2-amino-4-[(4-oxo-4-piperazin-1-ylbutanoyl)amino]butanoic acid

C12H22N4O4 — CID 67155036

IUPAC(2S)-2-amino-4-[(4-oxo-4-piperazin-1-ylbutanoyl)amino]butanoic acid
SMILESN[C@@H](CCNC(=O)CCC(=O)N1CCNCC1)C(=O)O
InChIInChI=1S/C12H22N4O4/c13-9(12(19)20)3-4-15-10(17)1-2-11(18)16-7-5-14-6-8-16/h9,14H,1-8,13H2,(H,15,17)(H,19,20)/t9-/m0/s1
InChIKeyXIVCFMOAHUNVSE-VIFPVBQESA-N
MW286.33 g/mol
LogP-1.88
Rot. Bonds7

About (2S)-2-amino-4-[(4-oxo-4-piperazin-1-ylbutanoyl)amino]butanoic acid

(2S)-2-amino-4-[(4-oxo-4-piperazin-1-ylbutanoyl)amino]butanoic acid (PubChem CID 67155036) has the molecular formula C12H22N4O4 and a molecular weight of 286.33 g/mol. Its IUPAC name is (2S)-2-amino-4-[(4-oxo-4-piperazin-1-ylbutanoyl)amino]butanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-4-[(4-oxo-4-piperazin-1-ylbutanoyl)amino]butanoic acid
PubChem CID67155036
Molecular FormulaC12H22N4O4
Molecular Weight286.33 g/mol
Exact Mass286.16
IUPAC Name(2S)-2-amino-4-[(4-oxo-4-piperazin-1-ylbutanoyl)amino]butanoic acid
SMILESN[C@@H](CCNC(=O)CCC(=O)N1CCNCC1)C(=O)O
InChIInChI=1S/C12H22N4O4/c13-9(12(19)20)3-4-15-10(17)1-2-11(18)16-7-5-14-6-8-16/h9,14H,1-8,13H2,(H,15,17)(H,19,20)/t9-/m0/s1
InChIKeyXIVCFMOAHUNVSE-VIFPVBQESA-N
XLogP-1.88
TPSA124.76 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 5-1.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze (2S)-2-amino-4-[(4-oxo-4-piperazin-1-ylbutanoyl)amino]butanoic acid with MolForge

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Related Compounds

(2S)-2-amino-4-[(4-morpholin-4-yl-4-oxobutanoyl)amino]butanoic acid
CID 70945752
2-amino-4-oxo-4-piperazin-1-ylbutanoic acid
CID 70945873
N-butyl-4-oxo-4-piperazin-1-ylbutanamide
CID 39255839
(2S)-2-amino-4-[3-(methylamino)propanoylamino]butanoic acid
CID 87358924
2-amino-4-(azetidine-1-carbonylamino)butanoic acid
CID 70945804
2-amino-4-(pyrrolidine-1-carbonylamino)butanoic acid
CID 70945574
3-methyl-N-(3-oxo-3-piperazin-1-ylpropyl)butanamide;hydrochloride
CID 119400363
2-hydroxy-4-[(2-piperazin-1-ylacetyl)amino]butanoic acid
CID 107836104
4-(3-methylpiperazin-1-yl)-4-oxo-N-propylbutanamide
CID 119579732
N-(4-oxo-4-piperazin-1-ylbutyl)propanamide
CID 28709367
(2S)-2-amino-5-oxo-5-(piperidin-4-ylmethylamino)pentanoic acid
CID 67154306
2-methyl-N-(3-oxo-3-piperazin-1-ylpropyl)propanamide
CID 28709201

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-4-[(4-oxo-4-piperazin-1-ylbutanoyl)amino]butanoic acid?
The IUPAC name of (2S)-2-amino-4-[(4-oxo-4-piperazin-1-ylbutanoyl)amino]butanoic acid (CID 67155036) is (2S)-2-amino-4-[(4-oxo-4-piperazin-1-ylbutanoyl)amino]butanoic acid.
What is the SMILES notation for (2S)-2-amino-4-[(4-oxo-4-piperazin-1-ylbutanoyl)amino]butanoic acid?
The canonical SMILES for (2S)-2-amino-4-[(4-oxo-4-piperazin-1-ylbutanoyl)amino]butanoic acid is N[C@@H](CCNC(=O)CCC(=O)N1CCNCC1)C(=O)O.
What is the InChIKey of (2S)-2-amino-4-[(4-oxo-4-piperazin-1-ylbutanoyl)amino]butanoic acid?
The InChIKey is XIVCFMOAHUNVSE-VIFPVBQESA-N. The full InChI is InChI=1S/C12H22N4O4/c13-9(12(19)20)3-4-15-10(17)1-2-11(18)16-7-5-14-6-8-16/h9,14H,1-8,13H2,(H,15,17)(H,19,20)/t9-/m0/s1.
What are the key properties of (2S)-2-amino-4-[(4-oxo-4-piperazin-1-ylbutanoyl)amino]butanoic acid?
(2S)-2-amino-4-[(4-oxo-4-piperazin-1-ylbutanoyl)amino]butanoic acid has a molecular weight of 286.33 g/mol, XLogP of -1.88, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-4-[(4-oxo-4-piperazin-1-ylbutanoyl)amino]butanoic acid is sourced from PubChem (CID 67155036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).