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

C58H88N4O49 — CID 159658542

IUPAC2-[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
SMILESO=C(O)CC(OCCN(CCO)C(CC(=O)O)C(=O)O)C(=O)O.O=C(O)CC(OCCN(CCOC(CC(=O)O)C(=O)O)C(CC(=O)O)C(=O)O)C(=O)O.O=C(O)CC(OCCN(CCOC(CC(=O)O)C(=O)O)CCOC(CC(=O)O)C(=O)O)C(=O)O.O=C(O)CC(OCCNCCOC(CC(=O)O)C(=O)O)C(=O)O
InChIInChI=1S/C18H27NO15.C16H23NO14.2C12H19NO10/c20-13(21)7-10(16(26)27)32-4-1-19(2-5-33-11(17(28)29)8-14(22)23)3-6-34-12(18(30)31)9-15(24)25;18-11(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;14-9(15)5-7(11(18)19)22-3-1-13-2-4-23-8(12(20)21)6-10(16)17;14-3-1-13(7(11(19)20)5-9(15)16)2-4-23-8(12(21)22)6-10(17)18/h10-12H,1-9H2,(H,20,21)(H,22,23)(H,24,25)(H,26,27)(H,28,29)(H,30,31);8-10H,1-7H2,(H,18,19)(H,20,21)(H,22,23)(H,24,25)(H,26,27)(H,28,29);7-8,13H,1-6H2,(H,14,15)(H,16,17)(H,18,19)(H,20,21);7-8,14H,1-6H2,(H,15,16)(H,17,18)(H,19,20)(H,21,22)
InChIKeyMSMJEPWGPGYVMO-UHFFFAOYSA-N
MW1625.32 g/mol
LogP-7.15
Rot. Bonds66

About 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

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 (PubChem CID 159658542) has the molecular formula C58H88N4O49 and a molecular weight of 1625.32 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID159658542
Molecular FormulaC58H88N4O49
Molecular Weight1625.32 g/mol
Exact Mass1624.45
IUPAC Name2-[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
SMILESO=C(O)CC(OCCN(CCO)C(CC(=O)O)C(=O)O)C(=O)O.O=C(O)CC(OCCN(CCOC(CC(=O)O)C(=O)O)C(CC(=O)O)C(=O)O)C(=O)O.O=C(O)CC(OCCN(CCOC(CC(=O)O)C(=O)O)CCOC(CC(=O)O)C(=O)O)C(=O)O.O=C(O)CC(OCCNCCOC(CC(=O)O)C(=O)O)C(=O)O
InChIInChI=1S/C18H27NO15.C16H23NO14.2C12H19NO10/c20-13(21)7-10(16(26)27)32-4-1-19(2-5-33-11(17(28)29)8-14(22)23)3-6-34-12(18(30)31)9-15(24)25;18-11(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;14-9(15)5-7(11(18)19)22-3-1-13-2-4-23-8(12(20)21)6-10(16)17;14-3-1-13(7(11(19)20)5-9(15)16)2-4-23-8(12(21)22)6-10(17)18/h10-12H,1-9H2,(H,20,21)(H,22,23)(H,24,25)(H,26,27)(H,28,29)(H,30,31);8-10H,1-7H2,(H,18,19)(H,20,21)(H,22,23)(H,24,25)(H,26,27)(H,28,29);7-8,13H,1-6H2,(H,14,15)(H,16,17)(H,18,19)(H,20,21);7-8,14H,1-6H2,(H,15,16)(H,17,18)(H,19,20)(H,21,22)
InChIKeyMSMJEPWGPGYVMO-UHFFFAOYSA-N
XLogP-7.15
TPSA861.82 Ų
H-Bond Donors22
H-Bond Acceptors33
Rotatable Bonds66
Heavy Atoms111
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001625.32
LogP ≤ 5-7.15
H-Bond Donors ≤ 522
H-Bond Acceptors ≤ 1033

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

(2S)-2-[bis[2-(1,2-dicarboxyethoxy)ethyl]amino]butanedioic acid
CID 11751374
2-[Bis[2-(1,2-dicarboxyethoxy)ethyl]amino]butanedioic acid
CID 10994081
2-[2-(1,2-Dicarboxyethoxy)ethylamino]butanedioic acid
CID 18506227
1-O-[2-[[3-[3-(3-amino-2-hydroxypropoxy)propoxy]-2-hydroxypropyl]amino]ethyl] 4-O-[2-[bis[3-[3-(3-amino-2-hydroxypropoxy)propoxy]-2-hydroxypropyl]amino]ethyl] butanedioate
CID 20793772
Tetrasodium bis(2-[(1,2-dicarboxy-2-hydroxyethyl)amino]butanedioate)
CID 22280252
(2S)-2-[2-(1,2-dicarboxyethoxy)ethylamino]butanedioic acid
CID 54496099
2-(1,2-Dicarboxyethylamino)-2-[1,2-dicarboxyethyl-(1,2-dicarboxy-2-hydroxyethyl)amino]butanedioic acid
CID 57257993
2-[2-(1,2-Dicarboxyethoxy)ethyl-(2-hydroxyethyl)amino]butanedioic acid
CID 59356945
(2S)-2-[2-(1,2-dicarboxyethoxy)ethyl-(2-hydroxyethyl)amino]butanedioic acid
CID 87482849
(2S,3R)-2-amino-3-hydroxybutanoic acid;3-[[(1S)-1-carboxy-2-(4-methoxy-4-oxobutanoyl)oxyethyl]amino]-2-oxobutanoic acid
CID 88443981
Dimethyl 2-[(1,4-dimethoxy-1,4-dioxobutan-2-yl)amino]-3-hydroxybutanedioate
CID 89275845
2-[[2-(1-Aminoethoxy)-2-oxoethyl]-(carboxymethyl)amino]-3-hydroxybutanedioic acid
CID 123722329

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(O)CC(OCCN(CCO)C(CC(=O)O)C(=O)O)C(=O)O.O=C(O)CC(OCCN(CCOC(CC(=O)O)C(=O)O)C(CC(=O)O)C(=O)O)C(=O)O.O=C(O)CC(OCCN(CCOC(CC(=O)O)C(=O)O)CCOC(CC(=O)O)C(=O)O)C(=O)O.O=C(O)CC(OCCNCCOC(CC(=O)O)C(=O)O)C(=O)O.
What is the InChIKey of 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?
The InChIKey is MSMJEPWGPGYVMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO15.C16H23NO14.2C12H19NO10/c20-13(21)7-10(16(26)27)32-4-1-19(2-5-33-11(17(28)29)8-14(22)23)3-6-34-12(18(30)31)9-15(24)25;18-11(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;14-9(15)5-7(11(18)19)22-3-1-13-2-4-23-8(12(20)21)6-10(16)17;14-3-1-13(7(11(19)20)5-9(15)16)2-4-23-8(12(21)22)6-10(17)18/h10-12H,1-9H2,(H,20,21)(H,22,23)(H,24,25)(H,26,27)(H,28,29)(H,30,31);8-10H,1-7H2,(H,18,19)(H,20,21)(H,22,23)(H,24,25)(H,26,27)(H,28,29);7-8,13H,1-6H2,(H,14,15)(H,16,17)(H,18,19)(H,20,21);7-8,14H,1-6H2,(H,15,16)(H,17,18)(H,19,20)(H,21,22).
What are the key properties of 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?
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 has a molecular weight of 1625.32 g/mol, XLogP of -7.15, 66 rotatable bonds, 22 hydrogen bond donors, and 33 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 159658542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).