3-[2-[1-carboxyethyl-[2-(1,2-diformyloxyethoxy)ethyl]amino]ethoxy]butanoic acid;2-[2-[2-(1-carboxy-2-formyloxyethoxy)ethyl-[2-(1,2-diformyloxyethoxy)ethyl]amino]ethoxy]butanedioic acid;2-[2-(carboxymethoxy)ethyl-[2-(hydroxymethoxymethoxy)ethyl]amino]acetic acid;2-[2-[carboxymethyl-[2-(1,2-diformyloxyethoxy)ethyl]amino]ethoxy]butanedioic acid;2-[2-[carboxymethyl-[2-[1-(hydroxymethoxy)ethoxy]ethyl]amino]ethoxy]propanoic acid;2-[2-(1,2-dicarboxyethoxy)ethyl-[2-(1,2-diformyloxyethoxy)ethyl]amino]butanedioic acid

C85H138N6O67 — CID 157213827

IUPAC3-[2-[1-carboxyethyl-[2-(1,2-diformyloxyethoxy)ethyl]amino]ethoxy]butanoic acid;2-[2-[2-(1-carboxy-2-formyloxyethoxy)ethyl-[2-(1,2-diformyloxyethoxy)ethyl]amino]ethoxy]butanedioic acid;2-[2-(carboxymethoxy)ethyl-[2-(hydroxymethoxymethoxy)ethyl]amino]acetic acid;2-[2-[carboxymethyl-[2-(1,2-diformyloxyethoxy)ethyl]amino]ethoxy]butanedioic acid;2-[2-[carboxymethyl-[2-[1-(hydroxymethoxy)ethoxy]ethyl]amino]ethoxy]propanoic acid;2-[2-(1,2-dicarboxyethoxy)ethyl-[2-(1,2-diformyloxyethoxy)ethyl]amino]butanedioic acid
SMILESCC(CC(=O)O)OCCN(CCOC(COC=O)OC=O)C(C)C(=O)O.CC(OCO)OCCN(CCOC(C)C(=O)O)CC(=O)O.O=C(O)COCCN(CCOCOCO)CC(=O)O.O=COCC(OC=O)OCCN(CCOC(CC(=O)O)C(=O)O)C(CC(=O)O)C(=O)O.O=COCC(OC=O)OCCN(CCOC(CC(=O)O)C(=O)O)CC(=O)O.O=COCC(OC=O)OCCN(CCOC(COC=O)C(=O)O)CCOC(CC(=O)O)C(=O)O
InChIInChI=1S/C18H27NO15.C16H23NO14.C15H25NO10.C14H21NO12.C12H23NO8.C10H19NO8/c20-10-29-8-14(18(27)28)32-5-2-19(1-4-31-13(17(25)26)7-15(23)24)3-6-33-16(34-12-22)9-30-11-21;18-8-28-7-14(31-9-19)30-4-2-17(10(15(24)25)5-12(20)21)1-3-29-11(16(26)27)6-13(22)23;1-11(7-13(19)20)24-5-3-16(12(2)15(21)22)4-6-25-14(26-10-18)8-23-9-17;16-8-24-7-13(27-9-17)26-4-2-15(6-12(20)21)1-3-25-10(14(22)23)5-11(18)19;1-9(12(17)18)19-5-3-13(7-11(15)16)4-6-20-10(2)21-8-14;12-7-19-8-18-4-2-11(5-9(13)14)1-3-17-6-10(15)16/h10-14,16H,1-9H2,(H,23,24)(H,25,26)(H,27,28);8-11,14H,1-7H2,(H,20,21)(H,22,23)(H,24,25)(H,26,27);9-12,14H,3-8H2,1-2H3,(H,19,20)(H,21,22);8-10,13H,1-7H2,(H,18,19)(H,20,21)(H,22,23);9-10,14H,3-8H2,1-2H3,(H,15,16)(H,17,18);12H,1-8H2,(H,13,14)(H,15,16)
InChIKeyASENVPOSEXDIOI-UHFFFAOYSA-N
MW2316.01 g/mol
LogP-9.64
Rot. Bonds105

About 3-[2-[1-carboxyethyl-[2-(1,2-diformyloxyethoxy)ethyl]amino]ethoxy]butanoic acid;2-[2-[2-(1-carboxy-2-formyloxyethoxy)ethyl-[2-(1,2-diformyloxyethoxy)ethyl]amino]ethoxy]butanedioic acid;2-[2-(carboxymethoxy)ethyl-[2-(hydroxymethoxymethoxy)ethyl]amino]acetic acid;2-[2-[carboxymethyl-[2-(1,2-diformyloxyethoxy)ethyl]amino]ethoxy]butanedioic acid;2-[2-[carboxymethyl-[2-[1-(hydroxymethoxy)ethoxy]ethyl]amino]ethoxy]propanoic acid;2-[2-(1,2-dicarboxyethoxy)ethyl-[2-(1,2-diformyloxyethoxy)ethyl]amino]butanedioic acid

3-[2-[1-carboxyethyl-[2-(1,2-diformyloxyethoxy)ethyl]amino]ethoxy]butanoic acid;2-[2-[2-(1-carboxy-2-formyloxyethoxy)ethyl-[2-(1,2-diformyloxyethoxy)ethyl]amino]ethoxy]butanedioic acid;2-[2-(carboxymethoxy)ethyl-[2-(hydroxymethoxymethoxy)ethyl]amino]acetic acid;2-[2-[carboxymethyl-[2-(1,2-diformyloxyethoxy)ethyl]amino]ethoxy]butanedioic acid;2-[2-[carboxymethyl-[2-[1-(hydroxymethoxy)ethoxy]ethyl]amino]ethoxy]propanoic acid;2-[2-(1,2-dicarboxyethoxy)ethyl-[2-(1,2-diformyloxyethoxy)ethyl]amino]butanedioic acid (PubChem CID 157213827) has the molecular formula C85H138N6O67 and a molecular weight of 2316.01 g/mol. Its IUPAC name is 3-[2-[1-carboxyethyl-[2-(1,2-diformyloxyethoxy)ethyl]amino]ethoxy]butanoic acid;2-[2-[2-(1-carboxy-2-formyloxyethoxy)ethyl-[2-(1,2-diformyloxyethoxy)ethyl]amino]ethoxy]butanedioic acid;2-[2-(carboxymethoxy)ethyl-[2-(hydroxymethoxymethoxy)ethyl]amino]acetic acid;2-[2-[carboxymethyl-[2-(1,2-diformyloxyethoxy)ethyl]amino]ethoxy]butanedioic acid;2-[2-[carboxymethyl-[2-[1-(hydroxymethoxy)ethoxy]ethyl]amino]ethoxy]propanoic acid;2-[2-(1,2-dicarboxyethoxy)ethyl-[2-(1,2-diformyloxyethoxy)ethyl]amino]butanedioic acid.

Molecular Properties

Compound Name3-[2-[1-carboxyethyl-[2-(1,2-diformyloxyethoxy)ethyl]amino]ethoxy]butanoic acid;2-[2-[2-(1-carboxy-2-formyloxyethoxy)ethyl-[2-(1,2-diformyloxyethoxy)ethyl]amino]ethoxy]butanedioic acid;2-[2-(carboxymethoxy)ethyl-[2-(hydroxymethoxymethoxy)ethyl]amino]acetic acid;2-[2-[carboxymethyl-[2-(1,2-diformyloxyethoxy)ethyl]amino]ethoxy]butanedioic acid;2-[2-[carboxymethyl-[2-[1-(hydroxymethoxy)ethoxy]ethyl]amino]ethoxy]propanoic acid;2-[2-(1,2-dicarboxyethoxy)ethyl-[2-(1,2-diformyloxyethoxy)ethyl]amino]butanedioic acid
PubChem CID157213827
Molecular FormulaC85H138N6O67
Molecular Weight2316.01 g/mol
Exact Mass2314.76
IUPAC Name3-[2-[1-carboxyethyl-[2-(1,2-diformyloxyethoxy)ethyl]amino]ethoxy]butanoic acid;2-[2-[2-(1-carboxy-2-formyloxyethoxy)ethyl-[2-(1,2-diformyloxyethoxy)ethyl]amino]ethoxy]butanedioic acid;2-[2-(carboxymethoxy)ethyl-[2-(hydroxymethoxymethoxy)ethyl]amino]acetic acid;2-[2-[carboxymethyl-[2-(1,2-diformyloxyethoxy)ethyl]amino]ethoxy]butanedioic acid;2-[2-[carboxymethyl-[2-[1-(hydroxymethoxy)ethoxy]ethyl]amino]ethoxy]propanoic acid;2-[2-(1,2-dicarboxyethoxy)ethyl-[2-(1,2-diformyloxyethoxy)ethyl]amino]butanedioic acid
SMILESCC(CC(=O)O)OCCN(CCOC(COC=O)OC=O)C(C)C(=O)O.CC(OCO)OCCN(CCOC(C)C(=O)O)CC(=O)O.O=C(O)COCCN(CCOCOCO)CC(=O)O.O=COCC(OC=O)OCCN(CCOC(CC(=O)O)C(=O)O)C(CC(=O)O)C(=O)O.O=COCC(OC=O)OCCN(CCOC(CC(=O)O)C(=O)O)CC(=O)O.O=COCC(OC=O)OCCN(CCOC(COC=O)C(=O)O)CCOC(CC(=O)O)C(=O)O
InChIInChI=1S/C18H27NO15.C16H23NO14.C15H25NO10.C14H21NO12.C12H23NO8.C10H19NO8/c20-10-29-8-14(18(27)28)32-5-2-19(1-4-31-13(17(25)26)7-15(23)24)3-6-33-16(34-12-22)9-30-11-21;18-8-28-7-14(31-9-19)30-4-2-17(10(15(24)25)5-12(20)21)1-3-29-11(16(26)27)6-13(22)23;1-11(7-13(19)20)24-5-3-16(12(2)15(21)22)4-6-25-14(26-10-18)8-23-9-17;16-8-24-7-13(27-9-17)26-4-2-15(6-12(20)21)1-3-25-10(14(22)23)5-11(18)19;1-9(12(17)18)19-5-3-13(7-11(15)16)4-6-20-10(2)21-8-14;12-7-19-8-18-4-2-11(5-9(13)14)1-3-17-6-10(15)16/h10-14,16H,1-9H2,(H,23,24)(H,25,26)(H,27,28);8-11,14H,1-7H2,(H,20,21)(H,22,23)(H,24,25)(H,26,27);9-12,14H,3-8H2,1-2H3,(H,19,20)(H,21,22);8-10,13H,1-7H2,(H,18,19)(H,20,21)(H,22,23);9-10,14H,3-8H2,1-2H3,(H,15,16)(H,17,18);12H,1-8H2,(H,13,14)(H,15,16)
InChIKeyASENVPOSEXDIOI-UHFFFAOYSA-N
XLogP-9.64
TPSA1031.85 Ų
H-Bond Donors18
H-Bond Acceptors57
Rotatable Bonds105
Heavy Atoms158
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002316.01
LogP ≤ 5-9.64
H-Bond Donors ≤ 518
H-Bond Acceptors ≤ 1057

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 3-[2-[1-carboxyethyl-[2-(1,2-diformyloxyethoxy)ethyl]amino]ethoxy]butanoic acid;2-[2-[2-(1-carboxy-2-formyloxyethoxy)ethyl-[2-(1,2-diformyloxyethoxy)ethyl]amino]ethoxy]butanedioic acid;2-[2-(carboxymethoxy)ethyl-[2-(hydroxymethoxymethoxy)ethyl]amino]acetic acid;2-[2-[carboxymethyl-[2-(1,2-diformyloxyethoxy)ethyl]amino]ethoxy]butanedioic acid;2-[2-[carboxymethyl-[2-[1-(hydroxymethoxy)ethoxy]ethyl]amino]ethoxy]propanoic acid;2-[2-(1,2-dicarboxyethoxy)ethyl-[2-(1,2-diformyloxyethoxy)ethyl]amino]butanedioic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[1-carboxyethyl-[2-(1,2-diformyloxyethoxy)ethyl]amino]ethoxy]butanoic acid;2-[2-[2-(1-carboxy-2-formyloxyethoxy)ethyl-[2-(1,2-diformyloxyethoxy)ethyl]amino]ethoxy]butanedioic acid;2-[2-(carboxymethoxy)ethyl-[2-(hydroxymethoxymethoxy)ethyl]amino]acetic acid;2-[2-[carboxymethyl-[2-(1,2-diformyloxyethoxy)ethyl]amino]ethoxy]butanedioic acid;2-[2-[carboxymethyl-[2-[1-(hydroxymethoxy)ethoxy]ethyl]amino]ethoxy]propanoic acid;2-[2-(1,2-dicarboxyethoxy)ethyl-[2-(1,2-diformyloxyethoxy)ethyl]amino]butanedioic acid?
The IUPAC name of 3-[2-[1-carboxyethyl-[2-(1,2-diformyloxyethoxy)ethyl]amino]ethoxy]butanoic acid;2-[2-[2-(1-carboxy-2-formyloxyethoxy)ethyl-[2-(1,2-diformyloxyethoxy)ethyl]amino]ethoxy]butanedioic acid;2-[2-(carboxymethoxy)ethyl-[2-(hydroxymethoxymethoxy)ethyl]amino]acetic acid;2-[2-[carboxymethyl-[2-(1,2-diformyloxyethoxy)ethyl]amino]ethoxy]butanedioic acid;2-[2-[carboxymethyl-[2-[1-(hydroxymethoxy)ethoxy]ethyl]amino]ethoxy]propanoic acid;2-[2-(1,2-dicarboxyethoxy)ethyl-[2-(1,2-diformyloxyethoxy)ethyl]amino]butanedioic acid (CID 157213827) is 3-[2-[1-carboxyethyl-[2-(1,2-diformyloxyethoxy)ethyl]amino]ethoxy]butanoic acid;2-[2-[2-(1-carboxy-2-formyloxyethoxy)ethyl-[2-(1,2-diformyloxyethoxy)ethyl]amino]ethoxy]butanedioic acid;2-[2-(carboxymethoxy)ethyl-[2-(hydroxymethoxymethoxy)ethyl]amino]acetic acid;2-[2-[carboxymethyl-[2-(1,2-diformyloxyethoxy)ethyl]amino]ethoxy]butanedioic acid;2-[2-[carboxymethyl-[2-[1-(hydroxymethoxy)ethoxy]ethyl]amino]ethoxy]propanoic acid;2-[2-(1,2-dicarboxyethoxy)ethyl-[2-(1,2-diformyloxyethoxy)ethyl]amino]butanedioic acid.
What is the SMILES notation for 3-[2-[1-carboxyethyl-[2-(1,2-diformyloxyethoxy)ethyl]amino]ethoxy]butanoic acid;2-[2-[2-(1-carboxy-2-formyloxyethoxy)ethyl-[2-(1,2-diformyloxyethoxy)ethyl]amino]ethoxy]butanedioic acid;2-[2-(carboxymethoxy)ethyl-[2-(hydroxymethoxymethoxy)ethyl]amino]acetic acid;2-[2-[carboxymethyl-[2-(1,2-diformyloxyethoxy)ethyl]amino]ethoxy]butanedioic acid;2-[2-[carboxymethyl-[2-[1-(hydroxymethoxy)ethoxy]ethyl]amino]ethoxy]propanoic acid;2-[2-(1,2-dicarboxyethoxy)ethyl-[2-(1,2-diformyloxyethoxy)ethyl]amino]butanedioic acid?
The canonical SMILES for 3-[2-[1-carboxyethyl-[2-(1,2-diformyloxyethoxy)ethyl]amino]ethoxy]butanoic acid;2-[2-[2-(1-carboxy-2-formyloxyethoxy)ethyl-[2-(1,2-diformyloxyethoxy)ethyl]amino]ethoxy]butanedioic acid;2-[2-(carboxymethoxy)ethyl-[2-(hydroxymethoxymethoxy)ethyl]amino]acetic acid;2-[2-[carboxymethyl-[2-(1,2-diformyloxyethoxy)ethyl]amino]ethoxy]butanedioic acid;2-[2-[carboxymethyl-[2-[1-(hydroxymethoxy)ethoxy]ethyl]amino]ethoxy]propanoic acid;2-[2-(1,2-dicarboxyethoxy)ethyl-[2-(1,2-diformyloxyethoxy)ethyl]amino]butanedioic acid is CC(CC(=O)O)OCCN(CCOC(COC=O)OC=O)C(C)C(=O)O.CC(OCO)OCCN(CCOC(C)C(=O)O)CC(=O)O.O=C(O)COCCN(CCOCOCO)CC(=O)O.O=COCC(OC=O)OCCN(CCOC(CC(=O)O)C(=O)O)C(CC(=O)O)C(=O)O.O=COCC(OC=O)OCCN(CCOC(CC(=O)O)C(=O)O)CC(=O)O.O=COCC(OC=O)OCCN(CCOC(COC=O)C(=O)O)CCOC(CC(=O)O)C(=O)O.
What is the InChIKey of 3-[2-[1-carboxyethyl-[2-(1,2-diformyloxyethoxy)ethyl]amino]ethoxy]butanoic acid;2-[2-[2-(1-carboxy-2-formyloxyethoxy)ethyl-[2-(1,2-diformyloxyethoxy)ethyl]amino]ethoxy]butanedioic acid;2-[2-(carboxymethoxy)ethyl-[2-(hydroxymethoxymethoxy)ethyl]amino]acetic acid;2-[2-[carboxymethyl-[2-(1,2-diformyloxyethoxy)ethyl]amino]ethoxy]butanedioic acid;2-[2-[carboxymethyl-[2-[1-(hydroxymethoxy)ethoxy]ethyl]amino]ethoxy]propanoic acid;2-[2-(1,2-dicarboxyethoxy)ethyl-[2-(1,2-diformyloxyethoxy)ethyl]amino]butanedioic acid?
The InChIKey is ASENVPOSEXDIOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO15.C16H23NO14.C15H25NO10.C14H21NO12.C12H23NO8.C10H19NO8/c20-10-29-8-14(18(27)28)32-5-2-19(1-4-31-13(17(25)26)7-15(23)24)3-6-33-16(34-12-22)9-30-11-21;18-8-28-7-14(31-9-19)30-4-2-17(10(15(24)25)5-12(20)21)1-3-29-11(16(26)27)6-13(22)23;1-11(7-13(19)20)24-5-3-16(12(2)15(21)22)4-6-25-14(26-10-18)8-23-9-17;16-8-24-7-13(27-9-17)26-4-2-15(6-12(20)21)1-3-25-10(14(22)23)5-11(18)19;1-9(12(17)18)19-5-3-13(7-11(15)16)4-6-20-10(2)21-8-14;12-7-19-8-18-4-2-11(5-9(13)14)1-3-17-6-10(15)16/h10-14,16H,1-9H2,(H,23,24)(H,25,26)(H,27,28);8-11,14H,1-7H2,(H,20,21)(H,22,23)(H,24,25)(H,26,27);9-12,14H,3-8H2,1-2H3,(H,19,20)(H,21,22);8-10,13H,1-7H2,(H,18,19)(H,20,21)(H,22,23);9-10,14H,3-8H2,1-2H3,(H,15,16)(H,17,18);12H,1-8H2,(H,13,14)(H,15,16).
What are the key properties of 3-[2-[1-carboxyethyl-[2-(1,2-diformyloxyethoxy)ethyl]amino]ethoxy]butanoic acid;2-[2-[2-(1-carboxy-2-formyloxyethoxy)ethyl-[2-(1,2-diformyloxyethoxy)ethyl]amino]ethoxy]butanedioic acid;2-[2-(carboxymethoxy)ethyl-[2-(hydroxymethoxymethoxy)ethyl]amino]acetic acid;2-[2-[carboxymethyl-[2-(1,2-diformyloxyethoxy)ethyl]amino]ethoxy]butanedioic acid;2-[2-[carboxymethyl-[2-[1-(hydroxymethoxy)ethoxy]ethyl]amino]ethoxy]propanoic acid;2-[2-(1,2-dicarboxyethoxy)ethyl-[2-(1,2-diformyloxyethoxy)ethyl]amino]butanedioic acid?
3-[2-[1-carboxyethyl-[2-(1,2-diformyloxyethoxy)ethyl]amino]ethoxy]butanoic acid;2-[2-[2-(1-carboxy-2-formyloxyethoxy)ethyl-[2-(1,2-diformyloxyethoxy)ethyl]amino]ethoxy]butanedioic acid;2-[2-(carboxymethoxy)ethyl-[2-(hydroxymethoxymethoxy)ethyl]amino]acetic acid;2-[2-[carboxymethyl-[2-(1,2-diformyloxyethoxy)ethyl]amino]ethoxy]butanedioic acid;2-[2-[carboxymethyl-[2-[1-(hydroxymethoxy)ethoxy]ethyl]amino]ethoxy]propanoic acid;2-[2-(1,2-dicarboxyethoxy)ethyl-[2-(1,2-diformyloxyethoxy)ethyl]amino]butanedioic acid has a molecular weight of 2316.01 g/mol, XLogP of -9.64, 105 rotatable bonds, 18 hydrogen bond donors, and 57 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[1-carboxyethyl-[2-(1,2-diformyloxyethoxy)ethyl]amino]ethoxy]butanoic acid;2-[2-[2-(1-carboxy-2-formyloxyethoxy)ethyl-[2-(1,2-diformyloxyethoxy)ethyl]amino]ethoxy]butanedioic acid;2-[2-(carboxymethoxy)ethyl-[2-(hydroxymethoxymethoxy)ethyl]amino]acetic acid;2-[2-[carboxymethyl-[2-(1,2-diformyloxyethoxy)ethyl]amino]ethoxy]butanedioic acid;2-[2-[carboxymethyl-[2-[1-(hydroxymethoxy)ethoxy]ethyl]amino]ethoxy]propanoic acid;2-[2-(1,2-dicarboxyethoxy)ethyl-[2-(1,2-diformyloxyethoxy)ethyl]amino]butanedioic acid is sourced from PubChem (CID 157213827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).