bis(2-carboxyethyl)-[2-(2,5-dioxopyrrol-1-yl)ethyl]azanium

C12H17N2O6+ — CID 20740628

IUPACbis(2-carboxyethyl)-[2-(2,5-dioxopyrrol-1-yl)ethyl]azanium
SMILESO=C(O)CC[NH+](CCC(=O)O)CCN1C(=O)C=CC1=O
InChIInChI=1S/C12H16N2O6/c15-9-1-2-10(16)14(9)8-7-13(5-3-11(17)18)6-4-12(19)20/h1-2H,3-8H2,(H,17,18)(H,19,20)/p+1
InChIKeyLVXYEQQFMTUMLX-UHFFFAOYSA-O
MW285.28 g/mol
LogP-2.25
Rot. Bonds9

About bis(2-carboxyethyl)-[2-(2,5-dioxopyrrol-1-yl)ethyl]azanium

bis(2-carboxyethyl)-[2-(2,5-dioxopyrrol-1-yl)ethyl]azanium (PubChem CID 20740628) has the molecular formula C12H17N2O6+ and a molecular weight of 285.28 g/mol. Its IUPAC name is bis(2-carboxyethyl)-[2-(2,5-dioxopyrrol-1-yl)ethyl]azanium.

Molecular Properties

Compound Namebis(2-carboxyethyl)-[2-(2,5-dioxopyrrol-1-yl)ethyl]azanium
PubChem CID20740628
Molecular FormulaC12H17N2O6+
Molecular Weight285.28 g/mol
Exact Mass285.11
IUPAC Namebis(2-carboxyethyl)-[2-(2,5-dioxopyrrol-1-yl)ethyl]azanium
SMILESO=C(O)CC[NH+](CCC(=O)O)CCN1C(=O)C=CC1=O
InChIInChI=1S/C12H16N2O6/c15-9-1-2-10(16)14(9)8-7-13(5-3-11(17)18)6-4-12(19)20/h1-2H,3-8H2,(H,17,18)(H,19,20)/p+1
InChIKeyLVXYEQQFMTUMLX-UHFFFAOYSA-O
XLogP-2.25
TPSA116.42 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.28
LogP ≤ 5-2.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(((2E)-4-Amino-1,4-dioxo-2-buten-1-yl)amino)-L-alanine
CID 6439892
3-[[(E)-4-amino-4-oxobut-2-enoyl]amino]propanoic acid
CID 44380140
3-[(3-Acrylamidopropyl)dimethylammonio]propanoate, inverted exclamation markO95%
CID 12851416
Maleimidodiaminopropionic acid
CID 118310026
3-[2-(2,5-Dioxopyrrol-1-yl)ethylamino]propanamide;2,2,2-trifluoroacetic acid
CID 124091436
3-[2-(2,5-Dioxopyrrol-1-yl)ethylamino]propanoic acid;2,2,2-trifluoroacetic acid
CID 124091573
3-amino-N-[2-(2,5-dioxopyrrol-1-yl)ethyl]propanamide;2,2,2-trifluoroacetic acid
CID 171925036
Mps-eda.tfa
CID 121234018
3-[[2-Amino-6-(2,5-dioxopyrrol-1-yl)hexanoyl]amino]propanoic acid
CID 19975112
3-[[2-[[2-(2-Carboxyethylamino)-2-oxoethyl]-[3-(2,5-dioxopyrrol-1-yl)propanoyl]amino]acetyl]amino]propanoic acid
CID 20740612
N-(2-carboxyethyl)-N-[2-(2,5-dihydro-2,5-dioxo-1H-beta-alanine
CID 20740629
2-(2,5-Dioxopyrrol-1-yl)ethylcarbamic acid
CID 23079148

Frequently Asked Questions

What is the IUPAC name of bis(2-carboxyethyl)-[2-(2,5-dioxopyrrol-1-yl)ethyl]azanium?
The IUPAC name of bis(2-carboxyethyl)-[2-(2,5-dioxopyrrol-1-yl)ethyl]azanium (CID 20740628) is bis(2-carboxyethyl)-[2-(2,5-dioxopyrrol-1-yl)ethyl]azanium.
What is the SMILES notation for bis(2-carboxyethyl)-[2-(2,5-dioxopyrrol-1-yl)ethyl]azanium?
The canonical SMILES for bis(2-carboxyethyl)-[2-(2,5-dioxopyrrol-1-yl)ethyl]azanium is O=C(O)CC[NH+](CCC(=O)O)CCN1C(=O)C=CC1=O.
What is the InChIKey of bis(2-carboxyethyl)-[2-(2,5-dioxopyrrol-1-yl)ethyl]azanium?
The InChIKey is LVXYEQQFMTUMLX-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H16N2O6/c15-9-1-2-10(16)14(9)8-7-13(5-3-11(17)18)6-4-12(19)20/h1-2H,3-8H2,(H,17,18)(H,19,20)/p+1.
What are the key properties of bis(2-carboxyethyl)-[2-(2,5-dioxopyrrol-1-yl)ethyl]azanium?
bis(2-carboxyethyl)-[2-(2,5-dioxopyrrol-1-yl)ethyl]azanium has a molecular weight of 285.28 g/mol, XLogP of -2.25, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-carboxyethyl)-[2-(2,5-dioxopyrrol-1-yl)ethyl]azanium is sourced from PubChem (CID 20740628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).