bis(4-amino-4-oxobut-2-enoic acid);propane-1,2-diol

C11H18N2O8 — CID 173054168

IUPACbis(4-amino-4-oxobut-2-enoic acid);propane-1,2-diol
SMILESCC(O)CO.NC(=O)C=CC(=O)O.NC(=O)C=CC(=O)O
InChIInChI=1S/2C4H5NO3.C3H8O2/c2*5-3(6)1-2-4(7)8;1-3(5)2-4/h2*1-2H,(H2,5,6)(H,7,8);3-5H,2H2,1H3
InChIKeyGDTDCQZSYYFQJO-UHFFFAOYSA-N
MW306.27 g/mol
LogP-2.42
Rot. Bonds5

About bis(4-amino-4-oxobut-2-enoic acid);propane-1,2-diol

bis(4-amino-4-oxobut-2-enoic acid);propane-1,2-diol (PubChem CID 173054168) has the molecular formula C11H18N2O8 and a molecular weight of 306.27 g/mol. Its IUPAC name is bis(4-amino-4-oxobut-2-enoic acid);propane-1,2-diol.

Molecular Properties

Compound Namebis(4-amino-4-oxobut-2-enoic acid);propane-1,2-diol
PubChem CID173054168
Molecular FormulaC11H18N2O8
Molecular Weight306.27 g/mol
Exact Mass306.11
IUPAC Namebis(4-amino-4-oxobut-2-enoic acid);propane-1,2-diol
SMILESCC(O)CO.NC(=O)C=CC(=O)O.NC(=O)C=CC(=O)O
InChIInChI=1S/2C4H5NO3.C3H8O2/c2*5-3(6)1-2-4(7)8;1-3(5)2-4/h2*1-2H,(H2,5,6)(H,7,8);3-5H,2H2,1H3
InChIKeyGDTDCQZSYYFQJO-UHFFFAOYSA-N
XLogP-2.42
TPSA201.24 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500306.27
LogP ≤ 5-2.42
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze bis(4-amino-4-oxobut-2-enoic acid);propane-1,2-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

but-2-enedioic acid;propane-1,2-diol
CID 71366935
propane-1,2-diol;prop-2-enamide
CID 135223311
bis(but-2-enedioic acid);2-methylpropane-1,3-diol
CID 173234251
(Z)-but-2-enedioic acid;2-hydroxyethyl(trimethyl)azanium;propane-1,2-diol;chloride
CID 175602102
carbonic acid;(2S)-propane-1,2-diol
CID 70700046
4-amino-4-oxobut-2-enoic acid;azane
CID 173246306
(Z)-4-amino-4-oxobut-2-enoic acid;hydrate
CID 88673032
(2E,4E)-hexa-2,4-dienoic acid;propane-1,2-diol
CID 158193254
pentakis((2S,3R)-butane-1,2,3,4-tetrol);bis((Z)-but-2-enedioic acid)
CID 157481940
(E)-but-2-enedioic acid;methyl 2-methylprop-2-enoate;propane-1,2-diol
CID 6450049
but-2-enedioic acid;methyl 2-methylprop-2-enoate;propane-1,2-diol
CID 3082804
but-2-enamide;but-2-enedioic acid
CID 159670404

Frequently Asked Questions

What is the IUPAC name of bis(4-amino-4-oxobut-2-enoic acid);propane-1,2-diol?
The IUPAC name of bis(4-amino-4-oxobut-2-enoic acid);propane-1,2-diol (CID 173054168) is bis(4-amino-4-oxobut-2-enoic acid);propane-1,2-diol.
What is the SMILES notation for bis(4-amino-4-oxobut-2-enoic acid);propane-1,2-diol?
The canonical SMILES for bis(4-amino-4-oxobut-2-enoic acid);propane-1,2-diol is CC(O)CO.NC(=O)C=CC(=O)O.NC(=O)C=CC(=O)O.
What is the InChIKey of bis(4-amino-4-oxobut-2-enoic acid);propane-1,2-diol?
The InChIKey is GDTDCQZSYYFQJO-UHFFFAOYSA-N. The full InChI is InChI=1S/2C4H5NO3.C3H8O2/c2*5-3(6)1-2-4(7)8;1-3(5)2-4/h2*1-2H,(H2,5,6)(H,7,8);3-5H,2H2,1H3.
What are the key properties of bis(4-amino-4-oxobut-2-enoic acid);propane-1,2-diol?
bis(4-amino-4-oxobut-2-enoic acid);propane-1,2-diol has a molecular weight of 306.27 g/mol, XLogP of -2.42, 5 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-amino-4-oxobut-2-enoic acid);propane-1,2-diol is sourced from PubChem (CID 173054168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).