2-[bis[2-(1,2-dicarboxyethoxy)ethyl]amino]butanedioic acid

C16H23NO14 — CID 10994081

IUPAC2-[bis[2-(1,2-dicarboxyethoxy)ethyl]amino]butanedioic acid
SMILESO=C(O)CC(OCCN(CCOC(CC(=O)O)C(=O)O)C(CC(=O)O)C(=O)O)C(=O)O
InChIInChI=1S/C16H23NO14/c18-11(19)5-8(14(24)25)17(1-3-30-9(15(26)27)6-12(20)21)2-4-31-10(16(28)29)7-13(22)23/h8-10H,1-7H2,(H,18,19)(H,20,21)(H,22,23)(H,24,25)(H,26,27)(H,28,29)
InChIKeyNKIMVYCHUBDCSC-UHFFFAOYSA-N
MW453.35 g/mol
LogP-1.89
Rot. Bonds18

About 2-[bis[2-(1,2-dicarboxyethoxy)ethyl]amino]butanedioic acid

2-[bis[2-(1,2-dicarboxyethoxy)ethyl]amino]butanedioic acid (PubChem CID 10994081) has the molecular formula C16H23NO14 and a molecular weight of 453.35 g/mol. Its IUPAC name is 2-[bis[2-(1,2-dicarboxyethoxy)ethyl]amino]butanedioic acid.

Molecular Properties

Compound Name2-[bis[2-(1,2-dicarboxyethoxy)ethyl]amino]butanedioic acid
PubChem CID10994081
Molecular FormulaC16H23NO14
Molecular Weight453.35 g/mol
Exact Mass453.11
IUPAC Name2-[bis[2-(1,2-dicarboxyethoxy)ethyl]amino]butanedioic acid
SMILESO=C(O)CC(OCCN(CCOC(CC(=O)O)C(=O)O)C(CC(=O)O)C(=O)O)C(=O)O
InChIInChI=1S/C16H23NO14/c18-11(19)5-8(14(24)25)17(1-3-30-9(15(26)27)6-12(20)21)2-4-31-10(16(28)29)7-13(22)23/h8-10H,1-7H2,(H,18,19)(H,20,21)(H,22,23)(H,24,25)(H,26,27)(H,28,29)
InChIKeyNKIMVYCHUBDCSC-UHFFFAOYSA-N
XLogP-1.89
TPSA245.50 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds18
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.35
LogP ≤ 5-1.89
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

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Related Compounds

2-[2-(1,2-dicarboxyethoxy)ethyl-(2-hydroxyethyl)amino]butanedioic acid
CID 59356945
2-[bis[2-(1,2-dicarboxyethoxy)ethyl]amino]butanedioic acid;2-[2-[bis[2-(1,2-dicarboxyethoxy)ethyl]amino]ethoxy]butanedioic acid;2-[2-[2-(1,2-dicarboxyethoxy)ethylamino]ethoxy]butanedioic acid;2-[2-(1,2-dicarboxyethoxy)ethyl-(2-hydroxyethyl)amino]butanedioic acid
CID 159658542
2-[2-[2-(1,2-dicarboxyethoxy)ethyl-methylamino]ethoxy]butanedioic acid
CID 18506229
2-[2-[2-(carboxymethoxy)ethyl-(carboxymethyl)amino]ethoxy]butanedioic acid
CID 137372270
2-(aminomethoxy)butanedioic acid
CID 174248592
CID 159903683
CID 159903683
(2R)-2-ethoxybutanedioic acid
CID 101245963
2-nonadecoxybutanedioic acid
CID 122611322
2-[2-[2-(1-carboxy-3-hydroperoxypropoxy)ethylamino]ethoxy]butanedioic acid
CID 21134481
trisodium;2-(carboxymethoxy)butanedioic acid;hydride
CID 173014091
2-[bis(1,2-dicarboxyethyl)amino]butanedioic acid
CID 87974974
propane-1,2-diol;2-propoxybutanedioic acid
CID 87565394

Frequently Asked Questions

What is the IUPAC name of 2-[bis[2-(1,2-dicarboxyethoxy)ethyl]amino]butanedioic acid?
The IUPAC name of 2-[bis[2-(1,2-dicarboxyethoxy)ethyl]amino]butanedioic acid (CID 10994081) is 2-[bis[2-(1,2-dicarboxyethoxy)ethyl]amino]butanedioic acid.
What is the SMILES notation for 2-[bis[2-(1,2-dicarboxyethoxy)ethyl]amino]butanedioic acid?
The canonical SMILES for 2-[bis[2-(1,2-dicarboxyethoxy)ethyl]amino]butanedioic acid is O=C(O)CC(OCCN(CCOC(CC(=O)O)C(=O)O)C(CC(=O)O)C(=O)O)C(=O)O.
What is the InChIKey of 2-[bis[2-(1,2-dicarboxyethoxy)ethyl]amino]butanedioic acid?
The InChIKey is NKIMVYCHUBDCSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO14/c18-11(19)5-8(14(24)25)17(1-3-30-9(15(26)27)6-12(20)21)2-4-31-10(16(28)29)7-13(22)23/h8-10H,1-7H2,(H,18,19)(H,20,21)(H,22,23)(H,24,25)(H,26,27)(H,28,29).
What are the key properties of 2-[bis[2-(1,2-dicarboxyethoxy)ethyl]amino]butanedioic acid?
2-[bis[2-(1,2-dicarboxyethoxy)ethyl]amino]butanedioic acid has a molecular weight of 453.35 g/mol, XLogP of -1.89, 18 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bis[2-(1,2-dicarboxyethoxy)ethyl]amino]butanedioic acid is sourced from PubChem (CID 10994081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).