azane;2-[2-[(E)-3-carboxyprop-2-enoyl]oxy-2-oxoethyl]-2-hydroxybutanedioic acid

C10H16N2O10 — CID 173487376

IUPACazane;2-[2-[(E)-3-carboxyprop-2-enoyl]oxy-2-oxoethyl]-2-hydroxybutanedioic acid
SMILESN.N.O=C(O)/C=C/C(=O)OC(=O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C10H10O10.2H3N/c11-5(12)1-2-7(15)20-8(16)4-10(19,9(17)18)3-6(13)14;;/h1-2,19H,3-4H2,(H,11,12)(H,13,14)(H,17,18);2*1H3/b2-1+;;
InChIKeyKHOFRKGFSIXDHI-SEPHDYHBSA-N
MW324.24 g/mol
LogP-1.30
Rot. Bonds7

About azane;2-[2-[(E)-3-carboxyprop-2-enoyl]oxy-2-oxoethyl]-2-hydroxybutanedioic acid

azane;2-[2-[(E)-3-carboxyprop-2-enoyl]oxy-2-oxoethyl]-2-hydroxybutanedioic acid (PubChem CID 173487376) has the molecular formula C10H16N2O10 and a molecular weight of 324.24 g/mol. Its IUPAC name is azane;2-[2-[(E)-3-carboxyprop-2-enoyl]oxy-2-oxoethyl]-2-hydroxybutanedioic acid.

Molecular Properties

Compound Nameazane;2-[2-[(E)-3-carboxyprop-2-enoyl]oxy-2-oxoethyl]-2-hydroxybutanedioic acid
PubChem CID173487376
Molecular FormulaC10H16N2O10
Molecular Weight324.24 g/mol
Exact Mass324.08
IUPAC Nameazane;2-[2-[(E)-3-carboxyprop-2-enoyl]oxy-2-oxoethyl]-2-hydroxybutanedioic acid
SMILESN.N.O=C(O)/C=C/C(=O)OC(=O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C10H10O10.2H3N/c11-5(12)1-2-7(15)20-8(16)4-10(19,9(17)18)3-6(13)14;;/h1-2,19H,3-4H2,(H,11,12)(H,13,14)(H,17,18);2*1H3/b2-1+;;
InChIKeyKHOFRKGFSIXDHI-SEPHDYHBSA-N
XLogP-1.30
TPSA245.50 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.24
LogP ≤ 5-1.30
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-[2-[(Z)-3-carboxyprop-2-enoyl]oxy-2-oxoethyl]-2-hydroxybutanedioic acid;2,3-dihydroxybutanedioic acid
CID 87673209
2-[2-(3,4-dicarboxy-3-hydroxybutanoyl)oxy-2-oxoethyl]-2-hydroxybutanedioic acid;hydrate
CID 87357727
2-hydroxy-2-[2-oxo-2-(3-phenylprop-2-enoyloxy)ethyl]butanedioic acid
CID 150356484
potassium;2-[2-(3,4-dicarboxy-3-hydroxybutanoyl)oxy-2-oxoethyl]-2-hydroxybutanedioic acid;gold;hydride
CID 174888423
magnesium;2-(2-carboxyoxy-2-oxoethyl)-2-hydroxybutanedioic acid;hydride
CID 173155147
2-[2-(3,3-dimethylbutanoyloxy)-2-oxoethyl]-2-hydroxybutanedioic acid
CID 87570353
(Z)-but-2-enedioic acid;2,3-dihydroxybutanedioic acid;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 87673208
azane;2-hydroxyacetic acid;2-hydroxypropane-1,2,3-tricarboxylic acid;hydrate
CID 174959372
azane;2-hydroxypropane-1,2,3-tricarboxylic acid;trihydrate
CID 175162796
2-hydroxypropane-1,2,3-tricarboxylic acid;lanthanum(3+);trichloride
CID 161178023
acetic acid;azane;2-hydroxypropane-1,2,3-tricarboxylic acid;hydrochloride
CID 173355303
sodium;azane;hydride;bis(2-hydroxypropane-1,2,3-tricarboxylic acid)
CID 173264516

Frequently Asked Questions

What is the IUPAC name of azane;2-[2-[(E)-3-carboxyprop-2-enoyl]oxy-2-oxoethyl]-2-hydroxybutanedioic acid?
The IUPAC name of azane;2-[2-[(E)-3-carboxyprop-2-enoyl]oxy-2-oxoethyl]-2-hydroxybutanedioic acid (CID 173487376) is azane;2-[2-[(E)-3-carboxyprop-2-enoyl]oxy-2-oxoethyl]-2-hydroxybutanedioic acid.
What is the SMILES notation for azane;2-[2-[(E)-3-carboxyprop-2-enoyl]oxy-2-oxoethyl]-2-hydroxybutanedioic acid?
The canonical SMILES for azane;2-[2-[(E)-3-carboxyprop-2-enoyl]oxy-2-oxoethyl]-2-hydroxybutanedioic acid is N.N.O=C(O)/C=C/C(=O)OC(=O)CC(O)(CC(=O)O)C(=O)O.
What is the InChIKey of azane;2-[2-[(E)-3-carboxyprop-2-enoyl]oxy-2-oxoethyl]-2-hydroxybutanedioic acid?
The InChIKey is KHOFRKGFSIXDHI-SEPHDYHBSA-N. The full InChI is InChI=1S/C10H10O10.2H3N/c11-5(12)1-2-7(15)20-8(16)4-10(19,9(17)18)3-6(13)14;;/h1-2,19H,3-4H2,(H,11,12)(H,13,14)(H,17,18);2*1H3/b2-1+;;.
What are the key properties of azane;2-[2-[(E)-3-carboxyprop-2-enoyl]oxy-2-oxoethyl]-2-hydroxybutanedioic acid?
azane;2-[2-[(E)-3-carboxyprop-2-enoyl]oxy-2-oxoethyl]-2-hydroxybutanedioic acid has a molecular weight of 324.24 g/mol, XLogP of -1.30, 7 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for azane;2-[2-[(E)-3-carboxyprop-2-enoyl]oxy-2-oxoethyl]-2-hydroxybutanedioic acid is sourced from PubChem (CID 173487376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).