4-amino-5-[[(E)-4-(1H-imidazol-5-yl)but-1-enyl]amino]-5-oxopentanoic acid

C12H18N4O3 — CID 123468131

IUPAC4-amino-5-[[(E)-4-(1H-imidazol-5-yl)but-1-enyl]amino]-5-oxopentanoic acid
SMILESNC(CCC(=O)O)C(=O)N/C=C/CCc1cnc[nH]1
InChIInChI=1S/C12H18N4O3/c13-10(4-5-11(17)18)12(19)15-6-2-1-3-9-7-14-8-16-9/h2,6-8,10H,1,3-5,13H2,(H,14,16)(H,15,19)(H,17,18)/b6-2+
InChIKeyYRWVWCIUYRBHJY-QHHAFSJGSA-N
MW266.30 g/mol
LogP0.16
Rot. Bonds8

About 4-amino-5-[[(E)-4-(1H-imidazol-5-yl)but-1-enyl]amino]-5-oxopentanoic acid

4-amino-5-[[(E)-4-(1H-imidazol-5-yl)but-1-enyl]amino]-5-oxopentanoic acid (PubChem CID 123468131) has the molecular formula C12H18N4O3 and a molecular weight of 266.30 g/mol. Its IUPAC name is 4-amino-5-[[(E)-4-(1H-imidazol-5-yl)but-1-enyl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name4-amino-5-[[(E)-4-(1H-imidazol-5-yl)but-1-enyl]amino]-5-oxopentanoic acid
PubChem CID123468131
Molecular FormulaC12H18N4O3
Molecular Weight266.30 g/mol
Exact Mass266.14
IUPAC Name4-amino-5-[[(E)-4-(1H-imidazol-5-yl)but-1-enyl]amino]-5-oxopentanoic acid
SMILESNC(CCC(=O)O)C(=O)N/C=C/CCc1cnc[nH]1
InChIInChI=1S/C12H18N4O3/c13-10(4-5-11(17)18)12(19)15-6-2-1-3-9-7-14-8-16-9/h2,6-8,10H,1,3-5,13H2,(H,14,16)(H,15,19)(H,17,18)/b6-2+
InChIKeyYRWVWCIUYRBHJY-QHHAFSJGSA-N
XLogP0.16
TPSA121.10 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 50.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze 4-amino-5-[[(E)-4-(1H-imidazol-5-yl)but-1-enyl]amino]-5-oxopentanoic acid with MolForge

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Related Compounds

(4S)-4-amino-5-[2-(1H-imidazol-5-yl)ethylamino]-5-oxopentanoic acid
CID 10220386
4-amino-5-[[(1R)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-5-oxopentanoic acid
CID 104894462
2-amino-3-(1H-imidazol-5-yl)propanoic acid;2-aminopentanedioic acid
CID 18976964
4-amino-5-[[4-carboxy-1-[[3-carboxy-1-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
CID 18264512
(4S)-4-amino-5-[[(2S)-1-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 145455398
4-amino-5-[[1-[[1-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 18262470
4-amino-5-[[1-[[1-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 18265716
(4S)-4-amino-5-[[(2S)-1-[[(1S)-1-carboxyethyl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 145455385
4-amino-5-[[3-carboxy-1-[[1-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 18263955
4-amino-5-[[1-[[4-carboxy-1-(carboxymethylamino)-1-oxobutan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 18265735
4-amino-5-[[3-carboxy-1-[[1-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 18263738
2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]pentanedioic acid
CID 18220663

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-[[(E)-4-(1H-imidazol-5-yl)but-1-enyl]amino]-5-oxopentanoic acid?
The IUPAC name of 4-amino-5-[[(E)-4-(1H-imidazol-5-yl)but-1-enyl]amino]-5-oxopentanoic acid (CID 123468131) is 4-amino-5-[[(E)-4-(1H-imidazol-5-yl)but-1-enyl]amino]-5-oxopentanoic acid.
What is the SMILES notation for 4-amino-5-[[(E)-4-(1H-imidazol-5-yl)but-1-enyl]amino]-5-oxopentanoic acid?
The canonical SMILES for 4-amino-5-[[(E)-4-(1H-imidazol-5-yl)but-1-enyl]amino]-5-oxopentanoic acid is NC(CCC(=O)O)C(=O)N/C=C/CCc1cnc[nH]1.
What is the InChIKey of 4-amino-5-[[(E)-4-(1H-imidazol-5-yl)but-1-enyl]amino]-5-oxopentanoic acid?
The InChIKey is YRWVWCIUYRBHJY-QHHAFSJGSA-N. The full InChI is InChI=1S/C12H18N4O3/c13-10(4-5-11(17)18)12(19)15-6-2-1-3-9-7-14-8-16-9/h2,6-8,10H,1,3-5,13H2,(H,14,16)(H,15,19)(H,17,18)/b6-2+.
What are the key properties of 4-amino-5-[[(E)-4-(1H-imidazol-5-yl)but-1-enyl]amino]-5-oxopentanoic acid?
4-amino-5-[[(E)-4-(1H-imidazol-5-yl)but-1-enyl]amino]-5-oxopentanoic acid has a molecular weight of 266.30 g/mol, XLogP of 0.16, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-[[(E)-4-(1H-imidazol-5-yl)but-1-enyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 123468131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).