2-[2-[2-[2-(1,2-dicarboxyethylamino)ethoxy]ethoxy]ethylamino]butanedioic acid;hydrochloride

C14H25ClN2O10 — CID 154696995

IUPAC2-[2-[2-[2-(1,2-dicarboxyethylamino)ethoxy]ethoxy]ethylamino]butanedioic acid;hydrochloride
SMILESCl.O=C(O)CC(NCCOCCOCCNC(CC(=O)O)C(=O)O)C(=O)O
InChIInChI=1S/C14H24N2O10.ClH/c17-11(18)7-9(13(21)22)15-1-3-25-5-6-26-4-2-16-10(14(23)24)8-12(19)20;/h9-10,15-16H,1-8H2,(H,17,18)(H,19,20)(H,21,22)(H,23,24);1H
InChIKeyDTIUZMHIHANKSQ-UHFFFAOYSA-N
MW416.81 g/mol
LogP-1.52
Rot. Bonds17

About 2-[2-[2-[2-(1,2-dicarboxyethylamino)ethoxy]ethoxy]ethylamino]butanedioic acid;hydrochloride

2-[2-[2-[2-(1,2-dicarboxyethylamino)ethoxy]ethoxy]ethylamino]butanedioic acid;hydrochloride (PubChem CID 154696995) has the molecular formula C14H25ClN2O10 and a molecular weight of 416.81 g/mol. Its IUPAC name is 2-[2-[2-[2-(1,2-dicarboxyethylamino)ethoxy]ethoxy]ethylamino]butanedioic acid;hydrochloride.

Molecular Properties

Compound Name2-[2-[2-[2-(1,2-dicarboxyethylamino)ethoxy]ethoxy]ethylamino]butanedioic acid;hydrochloride
PubChem CID154696995
Molecular FormulaC14H25ClN2O10
Molecular Weight416.81 g/mol
Exact Mass416.12
IUPAC Name2-[2-[2-[2-(1,2-dicarboxyethylamino)ethoxy]ethoxy]ethylamino]butanedioic acid;hydrochloride
SMILESCl.O=C(O)CC(NCCOCCOCCNC(CC(=O)O)C(=O)O)C(=O)O
InChIInChI=1S/C14H24N2O10.ClH/c17-11(18)7-9(13(21)22)15-1-3-25-5-6-26-4-2-16-10(14(23)24)8-12(19)20;/h9-10,15-16H,1-8H2,(H,17,18)(H,19,20)(H,21,22)(H,23,24);1H
InChIKeyDTIUZMHIHANKSQ-UHFFFAOYSA-N
XLogP-1.52
TPSA191.72 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.81
LogP ≤ 5-1.52
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-(2-aminoethylamino)butanedioic acid;hydrochloride
CID 171935544
(2S)-2-[2-(2-methoxyethoxy)ethylamino]pentanedioic acid
CID 175753969
2-[2-[2-[2-(dicarboxymethylamino)ethoxy]ethoxy]ethylamino]propanedioic acid
CID 19853498
2-(2-propoxyethylamino)pentanoic acid
CID 106454592
2-(2-ethoxyethylamino)butanoic acid
CID 64668941
2-(2-butoxyethylamino)butanoic acid
CID 64667576
2-(dodecylamino)butanedioic acid;hydrochloride
CID 174594620
disodium;bis(2-aminoethanol);(2S)-2-[2-[[(1S)-1,2-dicarboxyethyl]amino]ethylamino]butanedioic acid
CID 134693657
(2S)-2-(3-trimethoxysilylpropylamino)butanedioic acid
CID 87235100
2-(decylamino)butanedioic acid
CID 11162902
(2S)-2-[6-(methylamino)hexylamino]butanedioic acid
CID 131850258
2-[2-[(1-carboxy-3-oxopropan-2-yl)amino]ethylamino]butanedioic acid
CID 144764828

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[2-(1,2-dicarboxyethylamino)ethoxy]ethoxy]ethylamino]butanedioic acid;hydrochloride?
The IUPAC name of 2-[2-[2-[2-(1,2-dicarboxyethylamino)ethoxy]ethoxy]ethylamino]butanedioic acid;hydrochloride (CID 154696995) is 2-[2-[2-[2-(1,2-dicarboxyethylamino)ethoxy]ethoxy]ethylamino]butanedioic acid;hydrochloride.
What is the SMILES notation for 2-[2-[2-[2-(1,2-dicarboxyethylamino)ethoxy]ethoxy]ethylamino]butanedioic acid;hydrochloride?
The canonical SMILES for 2-[2-[2-[2-(1,2-dicarboxyethylamino)ethoxy]ethoxy]ethylamino]butanedioic acid;hydrochloride is Cl.O=C(O)CC(NCCOCCOCCNC(CC(=O)O)C(=O)O)C(=O)O.
What is the InChIKey of 2-[2-[2-[2-(1,2-dicarboxyethylamino)ethoxy]ethoxy]ethylamino]butanedioic acid;hydrochloride?
The InChIKey is DTIUZMHIHANKSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N2O10.ClH/c17-11(18)7-9(13(21)22)15-1-3-25-5-6-26-4-2-16-10(14(23)24)8-12(19)20;/h9-10,15-16H,1-8H2,(H,17,18)(H,19,20)(H,21,22)(H,23,24);1H.
What are the key properties of 2-[2-[2-[2-(1,2-dicarboxyethylamino)ethoxy]ethoxy]ethylamino]butanedioic acid;hydrochloride?
2-[2-[2-[2-(1,2-dicarboxyethylamino)ethoxy]ethoxy]ethylamino]butanedioic acid;hydrochloride has a molecular weight of 416.81 g/mol, XLogP of -1.52, 17 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[2-(1,2-dicarboxyethylamino)ethoxy]ethoxy]ethylamino]butanedioic acid;hydrochloride is sourced from PubChem (CID 154696995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).