2-[2-(1,2-dicarboxyethylamino)ethylamino]butanedioic acid;2-[2-(dicarboxymethylamino)ethylamino]propanedioic acid;2-[2-(1,3-dicarboxypropylamino)ethylamino]pentanedioic acid

C30H48N6O24 — CID 162136670

IUPAC2-[2-(1,2-dicarboxyethylamino)ethylamino]butanedioic acid;2-[2-(dicarboxymethylamino)ethylamino]propanedioic acid;2-[2-(1,3-dicarboxypropylamino)ethylamino]pentanedioic acid
SMILESO=C(O)C(NCCNC(C(=O)O)C(=O)O)C(=O)O.O=C(O)CC(NCCNC(CC(=O)O)C(=O)O)C(=O)O.O=C(O)CCC(NCCNC(CCC(=O)O)C(=O)O)C(=O)O
InChIInChI=1S/C12H20N2O8.C10H16N2O8.C8H12N2O8/c15-9(16)3-1-7(11(19)20)13-5-6-14-8(12(21)22)2-4-10(17)18;13-7(14)3-5(9(17)18)11-1-2-12-6(10(19)20)4-8(15)16;11-5(12)3(6(13)14)9-1-2-10-4(7(15)16)8(17)18/h7-8,13-14H,1-6H2,(H,15,16)(H,17,18)(H,19,20)(H,21,22);5-6,11-12H,1-4H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20);3-4,9-10H,1-2H2,(H,11,12)(H,13,14)(H,15,16)(H,17,18)
InChIKeyZJJNFPOIYXFVSL-UHFFFAOYSA-N
MW876.73 g/mol
LogP-5.94
Rot. Bonds33

About 2-[2-(1,2-dicarboxyethylamino)ethylamino]butanedioic acid;2-[2-(dicarboxymethylamino)ethylamino]propanedioic acid;2-[2-(1,3-dicarboxypropylamino)ethylamino]pentanedioic acid

2-[2-(1,2-dicarboxyethylamino)ethylamino]butanedioic acid;2-[2-(dicarboxymethylamino)ethylamino]propanedioic acid;2-[2-(1,3-dicarboxypropylamino)ethylamino]pentanedioic acid (PubChem CID 162136670) has the molecular formula C30H48N6O24 and a molecular weight of 876.73 g/mol. Its IUPAC name is 2-[2-(1,2-dicarboxyethylamino)ethylamino]butanedioic acid;2-[2-(dicarboxymethylamino)ethylamino]propanedioic acid;2-[2-(1,3-dicarboxypropylamino)ethylamino]pentanedioic acid.

Molecular Properties

Compound Name2-[2-(1,2-dicarboxyethylamino)ethylamino]butanedioic acid;2-[2-(dicarboxymethylamino)ethylamino]propanedioic acid;2-[2-(1,3-dicarboxypropylamino)ethylamino]pentanedioic acid
PubChem CID162136670
Molecular FormulaC30H48N6O24
Molecular Weight876.73 g/mol
Exact Mass876.27
IUPAC Name2-[2-(1,2-dicarboxyethylamino)ethylamino]butanedioic acid;2-[2-(dicarboxymethylamino)ethylamino]propanedioic acid;2-[2-(1,3-dicarboxypropylamino)ethylamino]pentanedioic acid
SMILESO=C(O)C(NCCNC(C(=O)O)C(=O)O)C(=O)O.O=C(O)CC(NCCNC(CC(=O)O)C(=O)O)C(=O)O.O=C(O)CCC(NCCNC(CCC(=O)O)C(=O)O)C(=O)O
InChIInChI=1S/C12H20N2O8.C10H16N2O8.C8H12N2O8/c15-9(16)3-1-7(11(19)20)13-5-6-14-8(12(21)22)2-4-10(17)18;13-7(14)3-5(9(17)18)11-1-2-12-6(10(19)20)4-8(15)16;11-5(12)3(6(13)14)9-1-2-10-4(7(15)16)8(17)18/h7-8,13-14H,1-6H2,(H,15,16)(H,17,18)(H,19,20)(H,21,22);5-6,11-12H,1-4H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20);3-4,9-10H,1-2H2,(H,11,12)(H,13,14)(H,15,16)(H,17,18)
InChIKeyZJJNFPOIYXFVSL-UHFFFAOYSA-N
XLogP-5.94
TPSA519.78 Ų
H-Bond Donors18
H-Bond Acceptors18
Rotatable Bonds33
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500876.73
LogP ≤ 5-5.94
H-Bond Donors ≤ 518
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 2-[2-(1,2-dicarboxyethylamino)ethylamino]butanedioic acid;2-[2-(dicarboxymethylamino)ethylamino]propanedioic acid;2-[2-(1,3-dicarboxypropylamino)ethylamino]pentanedioic acid with MolForge

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Related Compounds

2-[3-(1,2-dicarboxyethylamino)propyl]butanedioic acid;2-[3-(dicarboxymethylamino)propyl]propanedioic acid;2-[3-(1,3-dicarboxypropylamino)propyl]pentanedioic acid
CID 161469042
2-[(3-methoxy-3-oxopropyl)amino]pentanedioic acid
CID 123728829
(2S)-2-(15-carboxypentadecylamino)pentanedioic acid
CID 90970159
(2S)-2-(3-hydroxypropylamino)pentanedioic acid
CID 87223062
2-(3-fluoropropylamino)pentanedioic acid
CID 174597642
(2S)-2-(3-fluoropropylamino)pentanedioic acid
CID 142782231
(2S)-2-[[(2S)-2-(2-aminoethylamino)-2-carboxyethyl]amino]pentanedioic acid
CID 129095324
2-(2-sulfoethylamino)pentanedioic acid
CID 18425093
2-(2-cyanoethylamino)pentanedioic acid
CID 23424376
(2S)-2-(3-deuteriopropylamino)pentanedioic acid
CID 141245026
(2S)-2-(2-aminoethylamino)butanedioic acid;hydrochloride
CID 171935544
azane;2-(carboxymethylamino)pentanedioic acid;iron
CID 174849848

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1,2-dicarboxyethylamino)ethylamino]butanedioic acid;2-[2-(dicarboxymethylamino)ethylamino]propanedioic acid;2-[2-(1,3-dicarboxypropylamino)ethylamino]pentanedioic acid?
The IUPAC name of 2-[2-(1,2-dicarboxyethylamino)ethylamino]butanedioic acid;2-[2-(dicarboxymethylamino)ethylamino]propanedioic acid;2-[2-(1,3-dicarboxypropylamino)ethylamino]pentanedioic acid (CID 162136670) is 2-[2-(1,2-dicarboxyethylamino)ethylamino]butanedioic acid;2-[2-(dicarboxymethylamino)ethylamino]propanedioic acid;2-[2-(1,3-dicarboxypropylamino)ethylamino]pentanedioic acid.
What is the SMILES notation for 2-[2-(1,2-dicarboxyethylamino)ethylamino]butanedioic acid;2-[2-(dicarboxymethylamino)ethylamino]propanedioic acid;2-[2-(1,3-dicarboxypropylamino)ethylamino]pentanedioic acid?
The canonical SMILES for 2-[2-(1,2-dicarboxyethylamino)ethylamino]butanedioic acid;2-[2-(dicarboxymethylamino)ethylamino]propanedioic acid;2-[2-(1,3-dicarboxypropylamino)ethylamino]pentanedioic acid is O=C(O)C(NCCNC(C(=O)O)C(=O)O)C(=O)O.O=C(O)CC(NCCNC(CC(=O)O)C(=O)O)C(=O)O.O=C(O)CCC(NCCNC(CCC(=O)O)C(=O)O)C(=O)O.
What is the InChIKey of 2-[2-(1,2-dicarboxyethylamino)ethylamino]butanedioic acid;2-[2-(dicarboxymethylamino)ethylamino]propanedioic acid;2-[2-(1,3-dicarboxypropylamino)ethylamino]pentanedioic acid?
The InChIKey is ZJJNFPOIYXFVSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O8.C10H16N2O8.C8H12N2O8/c15-9(16)3-1-7(11(19)20)13-5-6-14-8(12(21)22)2-4-10(17)18;13-7(14)3-5(9(17)18)11-1-2-12-6(10(19)20)4-8(15)16;11-5(12)3(6(13)14)9-1-2-10-4(7(15)16)8(17)18/h7-8,13-14H,1-6H2,(H,15,16)(H,17,18)(H,19,20)(H,21,22);5-6,11-12H,1-4H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20);3-4,9-10H,1-2H2,(H,11,12)(H,13,14)(H,15,16)(H,17,18).
What are the key properties of 2-[2-(1,2-dicarboxyethylamino)ethylamino]butanedioic acid;2-[2-(dicarboxymethylamino)ethylamino]propanedioic acid;2-[2-(1,3-dicarboxypropylamino)ethylamino]pentanedioic acid?
2-[2-(1,2-dicarboxyethylamino)ethylamino]butanedioic acid;2-[2-(dicarboxymethylamino)ethylamino]propanedioic acid;2-[2-(1,3-dicarboxypropylamino)ethylamino]pentanedioic acid has a molecular weight of 876.73 g/mol, XLogP of -5.94, 33 rotatable bonds, 18 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1,2-dicarboxyethylamino)ethylamino]butanedioic acid;2-[2-(dicarboxymethylamino)ethylamino]propanedioic acid;2-[2-(1,3-dicarboxypropylamino)ethylamino]pentanedioic acid is sourced from PubChem (CID 162136670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).