2-amino-4-[bis(2-hydroxyethyl)amino]pentanedioic acid

C9H18N2O6 — CID 22326429

IUPAC2-amino-4-[bis(2-hydroxyethyl)amino]pentanedioic acid
SMILESNC(CC(C(=O)O)N(CCO)CCO)C(=O)O
InChIInChI=1S/C9H18N2O6/c10-6(8(14)15)5-7(9(16)17)11(1-3-12)2-4-13/h6-7,12-13H,1-5,10H2,(H,14,15)(H,16,17)
InChIKeyUMEINOZMCIHEBN-UHFFFAOYSA-N
MW250.25 g/mol
LogP-2.47
Rot. Bonds9

About 2-amino-4-[bis(2-hydroxyethyl)amino]pentanedioic acid

2-amino-4-[bis(2-hydroxyethyl)amino]pentanedioic acid (PubChem CID 22326429) has the molecular formula C9H18N2O6 and a molecular weight of 250.25 g/mol. Its IUPAC name is 2-amino-4-[bis(2-hydroxyethyl)amino]pentanedioic acid.

Molecular Properties

Compound Name2-amino-4-[bis(2-hydroxyethyl)amino]pentanedioic acid
PubChem CID22326429
Molecular FormulaC9H18N2O6
Molecular Weight250.25 g/mol
Exact Mass250.12
IUPAC Name2-amino-4-[bis(2-hydroxyethyl)amino]pentanedioic acid
SMILESNC(CC(C(=O)O)N(CCO)CCO)C(=O)O
InChIInChI=1S/C9H18N2O6/c10-6(8(14)15)5-7(9(16)17)11(1-3-12)2-4-13/h6-7,12-13H,1-5,10H2,(H,14,15)(H,16,17)
InChIKeyUMEINOZMCIHEBN-UHFFFAOYSA-N
XLogP-2.47
TPSA144.32 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.25
LogP ≤ 5-2.47
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Analyze 2-amino-4-[bis(2-hydroxyethyl)amino]pentanedioic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[bis(2-hydroxyethyl)amino]pentanedioic acid?
The IUPAC name of 2-amino-4-[bis(2-hydroxyethyl)amino]pentanedioic acid (CID 22326429) is 2-amino-4-[bis(2-hydroxyethyl)amino]pentanedioic acid.
What is the SMILES notation for 2-amino-4-[bis(2-hydroxyethyl)amino]pentanedioic acid?
The canonical SMILES for 2-amino-4-[bis(2-hydroxyethyl)amino]pentanedioic acid is NC(CC(C(=O)O)N(CCO)CCO)C(=O)O.
What is the InChIKey of 2-amino-4-[bis(2-hydroxyethyl)amino]pentanedioic acid?
The InChIKey is UMEINOZMCIHEBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N2O6/c10-6(8(14)15)5-7(9(16)17)11(1-3-12)2-4-13/h6-7,12-13H,1-5,10H2,(H,14,15)(H,16,17).
What are the key properties of 2-amino-4-[bis(2-hydroxyethyl)amino]pentanedioic acid?
2-amino-4-[bis(2-hydroxyethyl)amino]pentanedioic acid has a molecular weight of 250.25 g/mol, XLogP of -2.47, 9 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[bis(2-hydroxyethyl)amino]pentanedioic acid is sourced from PubChem (CID 22326429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).