2-[2-[2-(1,2-dicarboxyethoxy)ethyl-methylamino]ethoxy]butanedioic acid

C13H21NO10 — CID 18506229

IUPAC2-[2-[2-(1,2-dicarboxyethoxy)ethyl-methylamino]ethoxy]butanedioic acid
SMILESCN(CCOC(CC(=O)O)C(=O)O)CCOC(CC(=O)O)C(=O)O
InChIInChI=1S/C13H21NO10/c1-14(2-4-23-8(12(19)20)6-10(15)16)3-5-24-9(13(21)22)7-11(17)18/h8-9H,2-7H2,1H3,(H,15,16)(H,17,18)(H,19,20)(H,21,22)
InChIKeyXBNKOFSIQLOTGK-UHFFFAOYSA-N
MW351.31 g/mol
LogP-1.19
Rot. Bonds14

About 2-[2-[2-(1,2-dicarboxyethoxy)ethyl-methylamino]ethoxy]butanedioic acid

2-[2-[2-(1,2-dicarboxyethoxy)ethyl-methylamino]ethoxy]butanedioic acid (PubChem CID 18506229) has the molecular formula C13H21NO10 and a molecular weight of 351.31 g/mol. Its IUPAC name is 2-[2-[2-(1,2-dicarboxyethoxy)ethyl-methylamino]ethoxy]butanedioic acid.

Molecular Properties

Compound Name2-[2-[2-(1,2-dicarboxyethoxy)ethyl-methylamino]ethoxy]butanedioic acid
PubChem CID18506229
Molecular FormulaC13H21NO10
Molecular Weight351.31 g/mol
Exact Mass351.12
IUPAC Name2-[2-[2-(1,2-dicarboxyethoxy)ethyl-methylamino]ethoxy]butanedioic acid
SMILESCN(CCOC(CC(=O)O)C(=O)O)CCOC(CC(=O)O)C(=O)O
InChIInChI=1S/C13H21NO10/c1-14(2-4-23-8(12(19)20)6-10(15)16)3-5-24-9(13(21)22)7-11(17)18/h8-9H,2-7H2,1H3,(H,15,16)(H,17,18)(H,19,20)(H,21,22)
InChIKeyXBNKOFSIQLOTGK-UHFFFAOYSA-N
XLogP-1.19
TPSA170.90 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.31
LogP ≤ 5-1.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

2-[bis[2-(1,2-dicarboxyethoxy)ethyl]amino]butanedioic acid
CID 10994081
2-[2-[2-(carboxymethoxy)ethyl-(carboxymethyl)amino]ethoxy]butanedioic acid
CID 137372270
2-[2-(1,2-dicarboxyethoxy)ethyl-(2-hydroxyethyl)amino]butanedioic acid
CID 59356945
(2R)-2-ethoxybutanedioic acid
CID 101245963
2-nonadecoxybutanedioic acid
CID 122611322
ethane;2-[methyl(2-propan-2-yloxyethyl)amino]acetic acid
CID 156795596
propane-1,2-diol;2-propoxybutanedioic acid
CID 87565394
CID 159903683
CID 159903683
2-(aminomethoxy)butanedioic acid
CID 174248592
2-(2-deuterioethoxy)butanedioic acid
CID 175726030
2-[2-[2-(1-carboxy-3-hydroperoxypropoxy)ethylamino]ethoxy]butanedioic acid
CID 21134481
trisodium;2-(carboxymethoxy)butanedioic acid;hydride
CID 173014091

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(1,2-dicarboxyethoxy)ethyl-methylamino]ethoxy]butanedioic acid?
The IUPAC name of 2-[2-[2-(1,2-dicarboxyethoxy)ethyl-methylamino]ethoxy]butanedioic acid (CID 18506229) is 2-[2-[2-(1,2-dicarboxyethoxy)ethyl-methylamino]ethoxy]butanedioic acid.
What is the SMILES notation for 2-[2-[2-(1,2-dicarboxyethoxy)ethyl-methylamino]ethoxy]butanedioic acid?
The canonical SMILES for 2-[2-[2-(1,2-dicarboxyethoxy)ethyl-methylamino]ethoxy]butanedioic acid is CN(CCOC(CC(=O)O)C(=O)O)CCOC(CC(=O)O)C(=O)O.
What is the InChIKey of 2-[2-[2-(1,2-dicarboxyethoxy)ethyl-methylamino]ethoxy]butanedioic acid?
The InChIKey is XBNKOFSIQLOTGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO10/c1-14(2-4-23-8(12(19)20)6-10(15)16)3-5-24-9(13(21)22)7-11(17)18/h8-9H,2-7H2,1H3,(H,15,16)(H,17,18)(H,19,20)(H,21,22).
What are the key properties of 2-[2-[2-(1,2-dicarboxyethoxy)ethyl-methylamino]ethoxy]butanedioic acid?
2-[2-[2-(1,2-dicarboxyethoxy)ethyl-methylamino]ethoxy]butanedioic acid has a molecular weight of 351.31 g/mol, XLogP of -1.19, 14 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(1,2-dicarboxyethoxy)ethyl-methylamino]ethoxy]butanedioic acid is sourced from PubChem (CID 18506229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).