2-[[2-(1,2-dicarboxyethylamino)-2-hydroxyethyl]amino]butanedioic acid

C10H16N2O9 — CID 20776652

IUPAC2-[[2-(1,2-dicarboxyethylamino)-2-hydroxyethyl]amino]butanedioic acid
SMILESO=C(O)CC(NCC(O)NC(CC(=O)O)C(=O)O)C(=O)O
InChIInChI=1S/C10H16N2O9/c13-6(12-5(10(20)21)2-8(16)17)3-11-4(9(18)19)1-7(14)15/h4-6,11-13H,1-3H2,(H,14,15)(H,16,17)(H,18,19)(H,20,21)
InChIKeyRYBGSPWKZBQCRK-UHFFFAOYSA-N
MW308.24 g/mol
LogP-2.66
Rot. Bonds11

About 2-[[2-(1,2-dicarboxyethylamino)-2-hydroxyethyl]amino]butanedioic acid

2-[[2-(1,2-dicarboxyethylamino)-2-hydroxyethyl]amino]butanedioic acid (PubChem CID 20776652) has the molecular formula C10H16N2O9 and a molecular weight of 308.24 g/mol. Its IUPAC name is 2-[[2-(1,2-dicarboxyethylamino)-2-hydroxyethyl]amino]butanedioic acid.

Molecular Properties

Compound Name2-[[2-(1,2-dicarboxyethylamino)-2-hydroxyethyl]amino]butanedioic acid
PubChem CID20776652
Molecular FormulaC10H16N2O9
Molecular Weight308.24 g/mol
Exact Mass308.09
IUPAC Name2-[[2-(1,2-dicarboxyethylamino)-2-hydroxyethyl]amino]butanedioic acid
SMILESO=C(O)CC(NCC(O)NC(CC(=O)O)C(=O)O)C(=O)O
InChIInChI=1S/C10H16N2O9/c13-6(12-5(10(20)21)2-8(16)17)3-11-4(9(18)19)1-7(14)15/h4-6,11-13H,1-3H2,(H,14,15)(H,16,17)(H,18,19)(H,20,21)
InChIKeyRYBGSPWKZBQCRK-UHFFFAOYSA-N
XLogP-2.66
TPSA193.49 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500308.24
LogP ≤ 5-2.66
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 2-[[2-(1,2-dicarboxyethylamino)-2-hydroxyethyl]amino]butanedioic 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

2-[(2-carboxy-2-hydroxyethyl)amino]butanedioic acid
CID 86177023
2-[2-(1,2-dicarboxyethylamino)propylamino]butanedioic acid
CID 22590659
(2S)-2-[[(2S)-2-hydroxypropyl]amino]butanedioic acid
CID 57178792
(2S)-2-[[3-[[(1S)-1,2-dicarboxyethyl]amino]-2-methylpropyl]amino]butanedioic acid
CID 18394492
(2S)-2-[(3-amino-2-hydroxypropyl)amino]butanedioic acid
CID 131850253
(2S)-2-(2-chloropropylamino)butanedioic acid
CID 87454603
(2S)-2-[[(2S)-2-[[(2S)-2-amino-2-carboxyethyl]amino]-2-carboxyethyl]amino]butanedioic acid
CID 129078576
2-[[(1R)-3-amino-1-carboxy-3-oxopropyl]amino]butanedioic acid
CID 132518593
(2S)-2-(2-aminoethylamino)butanedioic acid;hydrochloride
CID 171935544
2-[(1-carboxy-3-hydroxypropan-2-yl)amino]butanedioic acid
CID 59121439
2-(1-iodoethylamino)butanedioic acid
CID 155084761
disodium;bis(2-aminoethanol);(2S)-2-[2-[[(1S)-1,2-dicarboxyethyl]amino]ethylamino]butanedioic acid
CID 134693657

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(1,2-dicarboxyethylamino)-2-hydroxyethyl]amino]butanedioic acid?
The IUPAC name of 2-[[2-(1,2-dicarboxyethylamino)-2-hydroxyethyl]amino]butanedioic acid (CID 20776652) is 2-[[2-(1,2-dicarboxyethylamino)-2-hydroxyethyl]amino]butanedioic acid.
What is the SMILES notation for 2-[[2-(1,2-dicarboxyethylamino)-2-hydroxyethyl]amino]butanedioic acid?
The canonical SMILES for 2-[[2-(1,2-dicarboxyethylamino)-2-hydroxyethyl]amino]butanedioic acid is O=C(O)CC(NCC(O)NC(CC(=O)O)C(=O)O)C(=O)O.
What is the InChIKey of 2-[[2-(1,2-dicarboxyethylamino)-2-hydroxyethyl]amino]butanedioic acid?
The InChIKey is RYBGSPWKZBQCRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2O9/c13-6(12-5(10(20)21)2-8(16)17)3-11-4(9(18)19)1-7(14)15/h4-6,11-13H,1-3H2,(H,14,15)(H,16,17)(H,18,19)(H,20,21).
What are the key properties of 2-[[2-(1,2-dicarboxyethylamino)-2-hydroxyethyl]amino]butanedioic acid?
2-[[2-(1,2-dicarboxyethylamino)-2-hydroxyethyl]amino]butanedioic acid has a molecular weight of 308.24 g/mol, XLogP of -2.66, 11 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(1,2-dicarboxyethylamino)-2-hydroxyethyl]amino]butanedioic acid is sourced from PubChem (CID 20776652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).