2-[(1,2-dicarboxy-2-hydroxyethoxy)amino]oxy-3-hydroxybutanedioic acid

C8H11NO12 — CID 90733190

IUPAC2-[(1,2-dicarboxy-2-hydroxyethoxy)amino]oxy-3-hydroxybutanedioic acid
SMILESO=C(O)C(O)C(ONOC(C(=O)O)C(O)C(=O)O)C(=O)O
InChIInChI=1S/C8H11NO12/c10-1(5(12)13)3(7(16)17)20-9-21-4(8(18)19)2(11)6(14)15/h1-4,9-11H,(H,12,13)(H,14,15)(H,16,17)(H,18,19)
InChIKeyGSBMAONVJIAORI-UHFFFAOYSA-N
MW313.17 g/mol
LogP-3.76
Rot. Bonds10

About 2-[(1,2-dicarboxy-2-hydroxyethoxy)amino]oxy-3-hydroxybutanedioic acid

2-[(1,2-dicarboxy-2-hydroxyethoxy)amino]oxy-3-hydroxybutanedioic acid (PubChem CID 90733190) has the molecular formula C8H11NO12 and a molecular weight of 313.17 g/mol. Its IUPAC name is 2-[(1,2-dicarboxy-2-hydroxyethoxy)amino]oxy-3-hydroxybutanedioic acid.

Molecular Properties

Compound Name2-[(1,2-dicarboxy-2-hydroxyethoxy)amino]oxy-3-hydroxybutanedioic acid
PubChem CID90733190
Molecular FormulaC8H11NO12
Molecular Weight313.17 g/mol
Exact Mass313.03
IUPAC Name2-[(1,2-dicarboxy-2-hydroxyethoxy)amino]oxy-3-hydroxybutanedioic acid
SMILESO=C(O)C(O)C(ONOC(C(=O)O)C(O)C(=O)O)C(=O)O
InChIInChI=1S/C8H11NO12/c10-1(5(12)13)3(7(16)17)20-9-21-4(8(18)19)2(11)6(14)15/h1-4,9-11H,(H,12,13)(H,14,15)(H,16,17)(H,18,19)
InChIKeyGSBMAONVJIAORI-UHFFFAOYSA-N
XLogP-3.76
TPSA220.15 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500313.17
LogP ≤ 5-3.76
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 2-[(1,2-dicarboxy-2-hydroxyethoxy)amino]oxy-3-hydroxybutanedioic acid 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

sodium;hydride;2-hydroxy-3-methoxybutanedioic acid
CID 174566915
2,3-dihydroxybutanedioic acid;oxaldehydic acid
CID 163565865
2-[3-carboxy-3-(3-carboxy-2,3-dihydroxypropanoyl)oxy-2-hydroxypropanoyl]oxy-3-hydroxybutanedioic acid
CID 171750654
alumane;2,3-dihydroxybutanedioic acid
CID 173001814
2,3-dihydroxybutanedioic acid;rhodium
CID 88806318
azane;(2R,3S)-2,3-dihydroxybutanedioic acid
CID 175972290
CID 175721627
CID 175721627
CID 88745910
CID 88745910
(2R,3S)-2,3-dihydroxybutanedioic acid;zinc
CID 175911129
2,3-dihydroxybutanedioic acid;iron(2+)
CID 3083786
2-[2-(1,2-dicarboxy-2-hydroxyethoxy)-2-oxoethoxy]-3-hydroxybutanedioic acid
CID 87640479
2-hydroxy-3-(2,2,2-trifluoroacetyl)oxybutanedioic acid
CID 174678028

Frequently Asked Questions

What is the IUPAC name of 2-[(1,2-dicarboxy-2-hydroxyethoxy)amino]oxy-3-hydroxybutanedioic acid?
The IUPAC name of 2-[(1,2-dicarboxy-2-hydroxyethoxy)amino]oxy-3-hydroxybutanedioic acid (CID 90733190) is 2-[(1,2-dicarboxy-2-hydroxyethoxy)amino]oxy-3-hydroxybutanedioic acid.
What is the SMILES notation for 2-[(1,2-dicarboxy-2-hydroxyethoxy)amino]oxy-3-hydroxybutanedioic acid?
The canonical SMILES for 2-[(1,2-dicarboxy-2-hydroxyethoxy)amino]oxy-3-hydroxybutanedioic acid is O=C(O)C(O)C(ONOC(C(=O)O)C(O)C(=O)O)C(=O)O.
What is the InChIKey of 2-[(1,2-dicarboxy-2-hydroxyethoxy)amino]oxy-3-hydroxybutanedioic acid?
The InChIKey is GSBMAONVJIAORI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO12/c10-1(5(12)13)3(7(16)17)20-9-21-4(8(18)19)2(11)6(14)15/h1-4,9-11H,(H,12,13)(H,14,15)(H,16,17)(H,18,19).
What are the key properties of 2-[(1,2-dicarboxy-2-hydroxyethoxy)amino]oxy-3-hydroxybutanedioic acid?
2-[(1,2-dicarboxy-2-hydroxyethoxy)amino]oxy-3-hydroxybutanedioic acid has a molecular weight of 313.17 g/mol, XLogP of -3.76, 10 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1,2-dicarboxy-2-hydroxyethoxy)amino]oxy-3-hydroxybutanedioic acid is sourced from PubChem (CID 90733190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).