5-amino-2-[(1-carboxy-2-oxoethenyl)amino]pentanoic acid

C8H12N2O5 — CID 176522908

IUPAC5-amino-2-[(1-carboxy-2-oxoethenyl)amino]pentanoic acid
SMILESNCCCC(NC(=C=O)C(=O)O)C(=O)O
InChIInChI=1S/C8H12N2O5/c9-3-1-2-5(7(12)13)10-6(4-11)8(14)15/h5,10H,1-3,9H2,(H,12,13)(H,14,15)
InChIKeyGNZQVCGBHVKJOT-UHFFFAOYSA-N
MW216.19 g/mol
LogP-1.43
Rot. Bonds7

About 5-amino-2-[(1-carboxy-2-oxoethenyl)amino]pentanoic acid

5-amino-2-[(1-carboxy-2-oxoethenyl)amino]pentanoic acid (PubChem CID 176522908) has the molecular formula C8H12N2O5 and a molecular weight of 216.19 g/mol. Its IUPAC name is 5-amino-2-[(1-carboxy-2-oxoethenyl)amino]pentanoic acid.

Molecular Properties

Compound Name5-amino-2-[(1-carboxy-2-oxoethenyl)amino]pentanoic acid
PubChem CID176522908
Molecular FormulaC8H12N2O5
Molecular Weight216.19 g/mol
Exact Mass216.07
IUPAC Name5-amino-2-[(1-carboxy-2-oxoethenyl)amino]pentanoic acid
SMILESNCCCC(NC(=C=O)C(=O)O)C(=O)O
InChIInChI=1S/C8H12N2O5/c9-3-1-2-5(7(12)13)10-6(4-11)8(14)15/h5,10H,1-3,9H2,(H,12,13)(H,14,15)
InChIKeyGNZQVCGBHVKJOT-UHFFFAOYSA-N
XLogP-1.43
TPSA129.72 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.19
LogP ≤ 5-1.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-5-amino-2-(carbamothioylamino)pentanoic acid
CID 87236660
5-amino-2-(iodoamino)pentanoic acid
CID 146484863
(2S)-6-amino-2-[(2-aminoacetyl)amino]hexanoic acid
CID 3080576
5-amino-2-(2,6-diaminohexanoylamino)pentanoic acid
CID 71340044
(2R)-5-amino-2-(carboxymethylamino)pentanoic acid
CID 22810355
5-amino-2-(methylamino)pentanoic acid;hydrochloride
CID 23216389
(2S)-6-amino-2-[[(2S)-6-amino-2-methylhexanoyl]amino]hexanoic acid
CID 118056357
(2S)-2-acetamido-5-aminopentanoic acid;(2S)-2,5-diaminopentanoic acid
CID 159030403
2-[(5-amino-2-methylpentanoyl)amino]-4-hydroxybutanoic acid
CID 104684708
8-[(4-amino-1-carboxybutyl)amino]-8-oxooctanoic acid
CID 118550134
8-[[(1S)-4-amino-1-carboxybutyl]amino]-8-oxooctanoic acid
CID 118550149
(2R)-2-[(5-amino-2-methylpentanoyl)amino]-4-hydroxybutanoic acid
CID 107825086

Frequently Asked Questions

What is the IUPAC name of 5-amino-2-[(1-carboxy-2-oxoethenyl)amino]pentanoic acid?
The IUPAC name of 5-amino-2-[(1-carboxy-2-oxoethenyl)amino]pentanoic acid (CID 176522908) is 5-amino-2-[(1-carboxy-2-oxoethenyl)amino]pentanoic acid.
What is the SMILES notation for 5-amino-2-[(1-carboxy-2-oxoethenyl)amino]pentanoic acid?
The canonical SMILES for 5-amino-2-[(1-carboxy-2-oxoethenyl)amino]pentanoic acid is NCCCC(NC(=C=O)C(=O)O)C(=O)O.
What is the InChIKey of 5-amino-2-[(1-carboxy-2-oxoethenyl)amino]pentanoic acid?
The InChIKey is GNZQVCGBHVKJOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O5/c9-3-1-2-5(7(12)13)10-6(4-11)8(14)15/h5,10H,1-3,9H2,(H,12,13)(H,14,15).
What are the key properties of 5-amino-2-[(1-carboxy-2-oxoethenyl)amino]pentanoic acid?
5-amino-2-[(1-carboxy-2-oxoethenyl)amino]pentanoic acid has a molecular weight of 216.19 g/mol, XLogP of -1.43, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-[(1-carboxy-2-oxoethenyl)amino]pentanoic acid is sourced from PubChem (CID 176522908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).