2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;2-[bis(2-hydroxyethyl)amino]ethanol

C16H31N3O11 — CID 6453998

IUPAC2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;2-[bis(2-hydroxyethyl)amino]ethanol
SMILESO=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O.OCCN(CCO)CCO
InChIInChI=1S/C10H16N2O8.C6H15NO3/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20;8-4-1-7(2-5-9)3-6-10/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20);8-10H,1-6H2
InChIKeyYXSJRZBKSLLIOM-UHFFFAOYSA-N
MW441.43 g/mol
LogP-3.81
Rot. Bonds17

About 2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;2-[bis(2-hydroxyethyl)amino]ethanol

2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;2-[bis(2-hydroxyethyl)amino]ethanol (PubChem CID 6453998) has the molecular formula C16H31N3O11 and a molecular weight of 441.43 g/mol. Its IUPAC name is 2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;2-[bis(2-hydroxyethyl)amino]ethanol.

Molecular Properties

Compound Name2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;2-[bis(2-hydroxyethyl)amino]ethanol
PubChem CID6453998
Molecular FormulaC16H31N3O11
Molecular Weight441.43 g/mol
Exact Mass441.20
IUPAC Name2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;2-[bis(2-hydroxyethyl)amino]ethanol
SMILESO=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O.OCCN(CCO)CCO
InChIInChI=1S/C10H16N2O8.C6H15NO3/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20;8-4-1-7(2-5-9)3-6-10/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20);8-10H,1-6H2
InChIKeyYXSJRZBKSLLIOM-UHFFFAOYSA-N
XLogP-3.81
TPSA219.61 Ų
H-Bond Donors7
H-Bond Acceptors10
Rotatable Bonds17
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.43
LogP ≤ 5-3.81
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;2-[bis(2-hydroxyethyl)amino]ethanol?
The IUPAC name of 2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;2-[bis(2-hydroxyethyl)amino]ethanol (CID 6453998) is 2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;2-[bis(2-hydroxyethyl)amino]ethanol.
What is the SMILES notation for 2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;2-[bis(2-hydroxyethyl)amino]ethanol?
The canonical SMILES for 2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;2-[bis(2-hydroxyethyl)amino]ethanol is O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O.OCCN(CCO)CCO.
What is the InChIKey of 2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;2-[bis(2-hydroxyethyl)amino]ethanol?
The InChIKey is YXSJRZBKSLLIOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2O8.C6H15NO3/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20;8-4-1-7(2-5-9)3-6-10/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20);8-10H,1-6H2.
What are the key properties of 2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;2-[bis(2-hydroxyethyl)amino]ethanol?
2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;2-[bis(2-hydroxyethyl)amino]ethanol has a molecular weight of 441.43 g/mol, XLogP of -3.81, 17 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;2-[bis(2-hydroxyethyl)amino]ethanol is sourced from PubChem (CID 6453998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).