(2S)-2-amino-4-(3-piperazin-1-ylpropanoylamino)butanoic acid

C11H22N4O3 — CID 67154452

IUPAC(2S)-2-amino-4-(3-piperazin-1-ylpropanoylamino)butanoic acid
SMILESN[C@@H](CCNC(=O)CCN1CCNCC1)C(=O)O
InChIInChI=1S/C11H22N4O3/c12-9(11(17)18)1-3-14-10(16)2-6-15-7-4-13-5-8-15/h9,13H,1-8,12H2,(H,14,16)(H,17,18)/t9-/m0/s1
InChIKeyQGUQXTWFXWAWIB-VIFPVBQESA-N
MW258.32 g/mol
LogP-1.80
Rot. Bonds7

About (2S)-2-amino-4-(3-piperazin-1-ylpropanoylamino)butanoic acid

(2S)-2-amino-4-(3-piperazin-1-ylpropanoylamino)butanoic acid (PubChem CID 67154452) has the molecular formula C11H22N4O3 and a molecular weight of 258.32 g/mol. Its IUPAC name is (2S)-2-amino-4-(3-piperazin-1-ylpropanoylamino)butanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-4-(3-piperazin-1-ylpropanoylamino)butanoic acid
PubChem CID67154452
Molecular FormulaC11H22N4O3
Molecular Weight258.32 g/mol
Exact Mass258.17
IUPAC Name(2S)-2-amino-4-(3-piperazin-1-ylpropanoylamino)butanoic acid
SMILESN[C@@H](CCNC(=O)CCN1CCNCC1)C(=O)O
InChIInChI=1S/C11H22N4O3/c12-9(11(17)18)1-3-14-10(16)2-6-15-7-4-13-5-8-15/h9,13H,1-8,12H2,(H,14,16)(H,17,18)/t9-/m0/s1
InChIKeyQGUQXTWFXWAWIB-VIFPVBQESA-N
XLogP-1.80
TPSA107.69 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 5-1.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-4-(3-piperazin-1-ylpropanoylamino)butanoic acid?
The IUPAC name of (2S)-2-amino-4-(3-piperazin-1-ylpropanoylamino)butanoic acid (CID 67154452) is (2S)-2-amino-4-(3-piperazin-1-ylpropanoylamino)butanoic acid.
What is the SMILES notation for (2S)-2-amino-4-(3-piperazin-1-ylpropanoylamino)butanoic acid?
The canonical SMILES for (2S)-2-amino-4-(3-piperazin-1-ylpropanoylamino)butanoic acid is N[C@@H](CCNC(=O)CCN1CCNCC1)C(=O)O.
What is the InChIKey of (2S)-2-amino-4-(3-piperazin-1-ylpropanoylamino)butanoic acid?
The InChIKey is QGUQXTWFXWAWIB-VIFPVBQESA-N. The full InChI is InChI=1S/C11H22N4O3/c12-9(11(17)18)1-3-14-10(16)2-6-15-7-4-13-5-8-15/h9,13H,1-8,12H2,(H,14,16)(H,17,18)/t9-/m0/s1.
What are the key properties of (2S)-2-amino-4-(3-piperazin-1-ylpropanoylamino)butanoic acid?
(2S)-2-amino-4-(3-piperazin-1-ylpropanoylamino)butanoic acid has a molecular weight of 258.32 g/mol, XLogP of -1.80, 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-(3-piperazin-1-ylpropanoylamino)butanoic acid is sourced from PubChem (CID 67154452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).