3-[2-(2-carboxyethyl)-2-[3-(2,5-dioxopyrrol-1-yl)propanoyl]hydrazinyl]propanoic acid

C13H17N3O7 — CID 118491595

IUPAC3-[2-(2-carboxyethyl)-2-[3-(2,5-dioxopyrrol-1-yl)propanoyl]hydrazinyl]propanoic acid
SMILESO=C(O)CCNN(CCC(=O)O)C(=O)CCN1C(=O)C=CC1=O
InChIInChI=1S/C13H17N3O7/c17-9-1-2-10(18)15(9)7-4-11(19)16(8-5-13(22)23)14-6-3-12(20)21/h1-2,14H,3-8H2,(H,20,21)(H,22,23)
InChIKeyTVTVSWKKMZHUGK-UHFFFAOYSA-N
MW327.29 g/mol
LogP-1.42
Rot. Bonds10

About 3-[2-(2-carboxyethyl)-2-[3-(2,5-dioxopyrrol-1-yl)propanoyl]hydrazinyl]propanoic acid

3-[2-(2-carboxyethyl)-2-[3-(2,5-dioxopyrrol-1-yl)propanoyl]hydrazinyl]propanoic acid (PubChem CID 118491595) has the molecular formula C13H17N3O7 and a molecular weight of 327.29 g/mol. Its IUPAC name is 3-[2-(2-carboxyethyl)-2-[3-(2,5-dioxopyrrol-1-yl)propanoyl]hydrazinyl]propanoic acid.

Molecular Properties

Compound Name3-[2-(2-carboxyethyl)-2-[3-(2,5-dioxopyrrol-1-yl)propanoyl]hydrazinyl]propanoic acid
PubChem CID118491595
Molecular FormulaC13H17N3O7
Molecular Weight327.29 g/mol
Exact Mass327.11
IUPAC Name3-[2-(2-carboxyethyl)-2-[3-(2,5-dioxopyrrol-1-yl)propanoyl]hydrazinyl]propanoic acid
SMILESO=C(O)CCNN(CCC(=O)O)C(=O)CCN1C(=O)C=CC1=O
InChIInChI=1S/C13H17N3O7/c17-9-1-2-10(18)15(9)7-4-11(19)16(8-5-13(22)23)14-6-3-12(20)21/h1-2,14H,3-8H2,(H,20,21)(H,22,23)
InChIKeyTVTVSWKKMZHUGK-UHFFFAOYSA-N
XLogP-1.42
TPSA144.32 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.29
LogP ≤ 5-1.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

3-(3-Hydroxy-6-oxo-6H-pyridazin-1-yl)-propionic acid
CID 543990
3-Maleimidopropiohydrazide Trifluoroacetate
CID 71607324
[3-(2,5-Dioxopyrrol-1-yl)propanoylamino]azanium;2,2,2-trifluoroacetic acid
CID 162325367
3-Maleimide-N-(3-hydrazinyl-3-oxopropyl)propanamide TFA Salt
CID 156026762
3-[(2,5-Dioxopyrrol-1-yl)amino]propanoic acid
CID 66921412
3-(3-(2,5-Dioxo-2,5-dihydro-1H-pyrrol-1-yl)propanamido)propanoic acid
CID 130246061
3-[2-[2-(2,5-Dioxopyrrol-1-yl)ethyl]hydrazinyl]propanoic acid
CID 162720754
Bis(2-carboxyethyl)-[2-(2,5-dioxopyrrol-1-yl)ethyl]azanium
CID 20740628
3-(3,6-dioxo-1H-pyridazin-2-yl)-2-methylpropanoic acid
CID 60773694
3-(3,6-dioxo-1H-pyridazin-2-yl)-2,2-dimethylpropanoic acid
CID 79629259

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-carboxyethyl)-2-[3-(2,5-dioxopyrrol-1-yl)propanoyl]hydrazinyl]propanoic acid?
The IUPAC name of 3-[2-(2-carboxyethyl)-2-[3-(2,5-dioxopyrrol-1-yl)propanoyl]hydrazinyl]propanoic acid (CID 118491595) is 3-[2-(2-carboxyethyl)-2-[3-(2,5-dioxopyrrol-1-yl)propanoyl]hydrazinyl]propanoic acid.
What is the SMILES notation for 3-[2-(2-carboxyethyl)-2-[3-(2,5-dioxopyrrol-1-yl)propanoyl]hydrazinyl]propanoic acid?
The canonical SMILES for 3-[2-(2-carboxyethyl)-2-[3-(2,5-dioxopyrrol-1-yl)propanoyl]hydrazinyl]propanoic acid is O=C(O)CCNN(CCC(=O)O)C(=O)CCN1C(=O)C=CC1=O.
What is the InChIKey of 3-[2-(2-carboxyethyl)-2-[3-(2,5-dioxopyrrol-1-yl)propanoyl]hydrazinyl]propanoic acid?
The InChIKey is TVTVSWKKMZHUGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O7/c17-9-1-2-10(18)15(9)7-4-11(19)16(8-5-13(22)23)14-6-3-12(20)21/h1-2,14H,3-8H2,(H,20,21)(H,22,23).
What are the key properties of 3-[2-(2-carboxyethyl)-2-[3-(2,5-dioxopyrrol-1-yl)propanoyl]hydrazinyl]propanoic acid?
3-[2-(2-carboxyethyl)-2-[3-(2,5-dioxopyrrol-1-yl)propanoyl]hydrazinyl]propanoic acid has a molecular weight of 327.29 g/mol, XLogP of -1.42, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-carboxyethyl)-2-[3-(2,5-dioxopyrrol-1-yl)propanoyl]hydrazinyl]propanoic acid is sourced from PubChem (CID 118491595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).