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

C33H51N3O24 — CID 161469042

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

2-[3-(1,2-dicarboxyethylamino)propyl]butanedioic acid;2-[3-(dicarboxymethylamino)propyl]propanedioic acid;2-[3-(1,3-dicarboxypropylamino)propyl]pentanedioic acid (PubChem CID 161469042) has the molecular formula C33H51N3O24 and a molecular weight of 873.77 g/mol. Its IUPAC name is 2-[3-(1,2-dicarboxyethylamino)propyl]butanedioic acid;2-[3-(dicarboxymethylamino)propyl]propanedioic acid;2-[3-(1,3-dicarboxypropylamino)propyl]pentanedioic acid.

Molecular Properties

• Compound Name: 2-[3-(1,2-dicarboxyethylamino)propyl]butanedioic acid;2-[3-(dicarboxymethylamino)propyl]propanedioic acid;2-[3-(1,3-dicarboxypropylamino)propyl]pentanedioic acid
• PubChem CID: 161469042
• Molecular Formula: C33H51N3O24
• Molecular Weight: 873.77 g/mol
• Exact Mass: 873.29
• IUPAC Name: 2-[3-(1,2-dicarboxyethylamino)propyl]butanedioic acid;2-[3-(dicarboxymethylamino)propyl]propanedioic acid;2-[3-(1,3-dicarboxypropylamino)propyl]pentanedioic acid
• SMILES: O=C(O)C(CCCNC(C(=O)O)C(=O)O)C(=O)O.O=C(O)CC(CCCNC(CC(=O)O)C(=O)O)C(=O)O.O=C(O)CCC(CCCNC(CCC(=O)O)C(=O)O)C(=O)O
• InChI: InChI=1S/C13H21NO8.C11H17NO8.C9H13NO8/c15-10(16)5-3-8(12(19)20)2-1-7-14-9(13(21)22)4-6-11(17)18;13-8(14)4-6(10(17)18)2-1-3-12-7(11(19)20)5-9(15)16;11-6(12)4(7(13)14)2-1-3-10-5(8(15)16)9(17)18/h8-9,14H,1-7H2,(H,15,16)(H,17,18)(H,19,20)(H,21,22);6-7,12H,1-5H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20);4-5,10H,1-3H2,(H,11,12)(H,13,14)(H,15,16)(H,17,18)
• InChIKey: WCVBUOAJBQELBP-UHFFFAOYSA-N
• XLogP: -1.62
• TPSA: 483.69 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 15
• Rotatable Bonds: 33
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	873.77
LogP ≤ 5	-1.62
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-(1,2-dicarboxyethylamino)propyl]butanedioic acid;2-[3-(dicarboxymethylamino)propyl]propanedioic acid;2-[3-(1,3-dicarboxypropylamino)propyl]pentanedioic acid?

The IUPAC name of 2-[3-(1,2-dicarboxyethylamino)propyl]butanedioic acid;2-[3-(dicarboxymethylamino)propyl]propanedioic acid;2-[3-(1,3-dicarboxypropylamino)propyl]pentanedioic acid (CID 161469042) is 2-[3-(1,2-dicarboxyethylamino)propyl]butanedioic acid;2-[3-(dicarboxymethylamino)propyl]propanedioic acid;2-[3-(1,3-dicarboxypropylamino)propyl]pentanedioic acid.

What is the SMILES notation for 2-[3-(1,2-dicarboxyethylamino)propyl]butanedioic acid;2-[3-(dicarboxymethylamino)propyl]propanedioic acid;2-[3-(1,3-dicarboxypropylamino)propyl]pentanedioic acid?

The canonical SMILES for 2-[3-(1,2-dicarboxyethylamino)propyl]butanedioic acid;2-[3-(dicarboxymethylamino)propyl]propanedioic acid;2-[3-(1,3-dicarboxypropylamino)propyl]pentanedioic acid is O=C(O)C(CCCNC(C(=O)O)C(=O)O)C(=O)O.O=C(O)CC(CCCNC(CC(=O)O)C(=O)O)C(=O)O.O=C(O)CCC(CCCNC(CCC(=O)O)C(=O)O)C(=O)O.

What is the InChIKey of 2-[3-(1,2-dicarboxyethylamino)propyl]butanedioic acid;2-[3-(dicarboxymethylamino)propyl]propanedioic acid;2-[3-(1,3-dicarboxypropylamino)propyl]pentanedioic acid?

The InChIKey is WCVBUOAJBQELBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO8.C11H17NO8.C9H13NO8/c15-10(16)5-3-8(12(19)20)2-1-7-14-9(13(21)22)4-6-11(17)18;13-8(14)4-6(10(17)18)2-1-3-12-7(11(19)20)5-9(15)16;11-6(12)4(7(13)14)2-1-3-10-5(8(15)16)9(17)18/h8-9,14H,1-7H2,(H,15,16)(H,17,18)(H,19,20)(H,21,22);6-7,12H,1-5H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20);4-5,10H,1-3H2,(H,11,12)(H,13,14)(H,15,16)(H,17,18).

What are the key properties of 2-[3-(1,2-dicarboxyethylamino)propyl]butanedioic acid;2-[3-(dicarboxymethylamino)propyl]propanedioic acid;2-[3-(1,3-dicarboxypropylamino)propyl]pentanedioic acid?

2-[3-(1,2-dicarboxyethylamino)propyl]butanedioic acid;2-[3-(dicarboxymethylamino)propyl]propanedioic acid;2-[3-(1,3-dicarboxypropylamino)propyl]pentanedioic acid has a molecular weight of 873.77 g/mol, XLogP of -1.62, 33 rotatable bonds, 15 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(1,2-dicarboxyethylamino)propyl]butanedioic acid;2-[3-(dicarboxymethylamino)propyl]propanedioic acid;2-[3-(1,3-dicarboxypropylamino)propyl]pentanedioic acid is sourced from PubChem (CID 161469042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).