2-[2-[2-(1,2-dicarboxyethylamino)oxyethoxy]ethylamino]butanedioic acid

C12H20N2O10 — CID 20776654

IUPAC2-[2-[2-(1,2-dicarboxyethylamino)oxyethoxy]ethylamino]butanedioic acid
SMILESO=C(O)CC(NCCOCCONC(CC(=O)O)C(=O)O)C(=O)O
InChIInChI=1S/C12H20N2O10/c15-9(16)5-7(11(19)20)13-1-2-23-3-4-24-14-8(12(21)22)6-10(17)18/h7-8,13-14H,1-6H2,(H,15,16)(H,17,18)(H,19,20)(H,21,22)
InChIKeyUNLGMDFJHPMUNQ-UHFFFAOYSA-N
MW352.30 g/mol
LogP-2.03
Rot. Bonds15

About 2-[2-[2-(1,2-dicarboxyethylamino)oxyethoxy]ethylamino]butanedioic acid

2-[2-[2-(1,2-dicarboxyethylamino)oxyethoxy]ethylamino]butanedioic acid (PubChem CID 20776654) has the molecular formula C12H20N2O10 and a molecular weight of 352.30 g/mol. Its IUPAC name is 2-[2-[2-(1,2-dicarboxyethylamino)oxyethoxy]ethylamino]butanedioic acid.

Molecular Properties

Compound Name2-[2-[2-(1,2-dicarboxyethylamino)oxyethoxy]ethylamino]butanedioic acid
PubChem CID20776654
Molecular FormulaC12H20N2O10
Molecular Weight352.30 g/mol
Exact Mass352.11
IUPAC Name2-[2-[2-(1,2-dicarboxyethylamino)oxyethoxy]ethylamino]butanedioic acid
SMILESO=C(O)CC(NCCOCCONC(CC(=O)O)C(=O)O)C(=O)O
InChIInChI=1S/C12H20N2O10/c15-9(16)5-7(11(19)20)13-1-2-23-3-4-24-14-8(12(21)22)6-10(17)18/h7-8,13-14H,1-6H2,(H,15,16)(H,17,18)(H,19,20)(H,21,22)
InChIKeyUNLGMDFJHPMUNQ-UHFFFAOYSA-N
XLogP-2.03
TPSA191.72 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.30
LogP ≤ 5-2.03
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

7,10-Dioxa-3,14-diazahexadecane-1,2,15,16-tetracarboxylic acid, 1,2,15,16-tetraethyl ester
CID 57350411
2-[2-[2-[2-[[1-Carboxy-3-oxo-3-(2,2,2-trifluoroacetyl)oxypropyl]amino]ethoxy]ethoxy]ethylamino]butanedioic acid
CID 142578875
2-[2-[2-[2-(1,2-Dicarboxyethylamino)ethoxy]ethoxy]ethylamino]butanedioic acid;2,2,2-trifluoroacetic acid
CID 175787419
N-(4,13-diaza-7,10-dioxa-tridecanoyl)aspartic acid
CID 129867170
(2S)-2-[2-[2-[[(1S)-1,2-dicarboxyethyl]amino]ethoxy]ethylamino]butanedioic acid
CID 21969849
2-[2-[2-[2-(1,4-Dihydroperoxybutan-2-ylamino)ethoxy]ethoxy]ethylamino]butanedioic acid
CID 54169140
4-(2,3-Dimethoxypropoxy)-3-(methylamino)-4-oxobutanoic acid
CID 59863116
3-(Carboxymethylamino)-4-(2,3-dimethoxypropoxy)-4-oxobutanoic acid
CID 59863122
Azane;2-[(5,8-dioxo-1,4-dioxocan-6-yl)amino]butanedioic acid
CID 69512798
2-[(5,8-Dioxo-1,4-dioxocan-6-yl)amino]butanedioic acid
CID 69512799
(2S)-2-aminobutanedioic acid;propyl (2S)-2-(cyclopropylamino)propanoate
CID 70376865
2-[2-[2-[2-(Carboxymethylamino)ethoxy]ethoxy]ethylamino]butanedioic acid
CID 85714799

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(1,2-dicarboxyethylamino)oxyethoxy]ethylamino]butanedioic acid?
The IUPAC name of 2-[2-[2-(1,2-dicarboxyethylamino)oxyethoxy]ethylamino]butanedioic acid (CID 20776654) is 2-[2-[2-(1,2-dicarboxyethylamino)oxyethoxy]ethylamino]butanedioic acid.
What is the SMILES notation for 2-[2-[2-(1,2-dicarboxyethylamino)oxyethoxy]ethylamino]butanedioic acid?
The canonical SMILES for 2-[2-[2-(1,2-dicarboxyethylamino)oxyethoxy]ethylamino]butanedioic acid is O=C(O)CC(NCCOCCONC(CC(=O)O)C(=O)O)C(=O)O.
What is the InChIKey of 2-[2-[2-(1,2-dicarboxyethylamino)oxyethoxy]ethylamino]butanedioic acid?
The InChIKey is UNLGMDFJHPMUNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O10/c15-9(16)5-7(11(19)20)13-1-2-23-3-4-24-14-8(12(21)22)6-10(17)18/h7-8,13-14H,1-6H2,(H,15,16)(H,17,18)(H,19,20)(H,21,22).
What are the key properties of 2-[2-[2-(1,2-dicarboxyethylamino)oxyethoxy]ethylamino]butanedioic acid?
2-[2-[2-(1,2-dicarboxyethylamino)oxyethoxy]ethylamino]butanedioic acid has a molecular weight of 352.30 g/mol, XLogP of -2.03, 15 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(1,2-dicarboxyethylamino)oxyethoxy]ethylamino]butanedioic acid is sourced from PubChem (CID 20776654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).