3-[[[(E)-1-amino-1-oxobut-2-en-2-yl]amino]methyl]hexanoic acid

C11H20N2O3 — CID 146283285

IUPAC3-[[[(E)-1-amino-1-oxobut-2-en-2-yl]amino]methyl]hexanoic acid
SMILESC/C=C(/NCC(CCC)CC(=O)O)C(N)=O
InChIInChI=1S/C11H20N2O3/c1-3-5-8(6-10(14)15)7-13-9(4-2)11(12)16/h4,8,13H,3,5-7H2,1-2H3,(H2,12,16)(H,14,15)/b9-4+
InChIKeyCZIXANRGXRDFES-RUDMXATFSA-N
MW228.29 g/mol
LogP0.86
Rot. Bonds8

About 3-[[[(E)-1-amino-1-oxobut-2-en-2-yl]amino]methyl]hexanoic acid

3-[[[(E)-1-amino-1-oxobut-2-en-2-yl]amino]methyl]hexanoic acid (PubChem CID 146283285) has the molecular formula C11H20N2O3 and a molecular weight of 228.29 g/mol. Its IUPAC name is 3-[[[(E)-1-amino-1-oxobut-2-en-2-yl]amino]methyl]hexanoic acid.

Molecular Properties

Compound Name3-[[[(E)-1-amino-1-oxobut-2-en-2-yl]amino]methyl]hexanoic acid
PubChem CID146283285
Molecular FormulaC11H20N2O3
Molecular Weight228.29 g/mol
Exact Mass228.15
IUPAC Name3-[[[(E)-1-amino-1-oxobut-2-en-2-yl]amino]methyl]hexanoic acid
SMILESC/C=C(/NCC(CCC)CC(=O)O)C(N)=O
InChIInChI=1S/C11H20N2O3/c1-3-5-8(6-10(14)15)7-13-9(4-2)11(12)16/h4,8,13H,3,5-7H2,1-2H3,(H2,12,16)(H,14,15)/b9-4+
InChIKeyCZIXANRGXRDFES-RUDMXATFSA-N
XLogP0.86
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 50.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[[(E)-1-amino-1-oxobut-2-en-2-yl]amino]methyl]hexanoic acid?
The IUPAC name of 3-[[[(E)-1-amino-1-oxobut-2-en-2-yl]amino]methyl]hexanoic acid (CID 146283285) is 3-[[[(E)-1-amino-1-oxobut-2-en-2-yl]amino]methyl]hexanoic acid.
What is the SMILES notation for 3-[[[(E)-1-amino-1-oxobut-2-en-2-yl]amino]methyl]hexanoic acid?
The canonical SMILES for 3-[[[(E)-1-amino-1-oxobut-2-en-2-yl]amino]methyl]hexanoic acid is C/C=C(/NCC(CCC)CC(=O)O)C(N)=O.
What is the InChIKey of 3-[[[(E)-1-amino-1-oxobut-2-en-2-yl]amino]methyl]hexanoic acid?
The InChIKey is CZIXANRGXRDFES-RUDMXATFSA-N. The full InChI is InChI=1S/C11H20N2O3/c1-3-5-8(6-10(14)15)7-13-9(4-2)11(12)16/h4,8,13H,3,5-7H2,1-2H3,(H2,12,16)(H,14,15)/b9-4+.
What are the key properties of 3-[[[(E)-1-amino-1-oxobut-2-en-2-yl]amino]methyl]hexanoic acid?
3-[[[(E)-1-amino-1-oxobut-2-en-2-yl]amino]methyl]hexanoic acid has a molecular weight of 228.29 g/mol, XLogP of 0.86, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[(E)-1-amino-1-oxobut-2-en-2-yl]amino]methyl]hexanoic acid is sourced from PubChem (CID 146283285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).