2-(1,2-dicarboxyethylamino)-2-[1,2-dicarboxyethyl-(1,2-dicarboxy-2-hydroxyethyl)amino]butanedioic acid

C16H20N2O17 — CID 57257993

About 2-(1,2-dicarboxyethylamino)-2-[1,2-dicarboxyethyl-(1,2-dicarboxy-2-hydroxyethyl)amino]butanedioic acid

2-(1,2-dicarboxyethylamino)-2-[1,2-dicarboxyethyl-(1,2-dicarboxy-2-hydroxyethyl)amino]butanedioic acid (PubChem CID 57257993) has the molecular formula C16H20N2O17 and a molecular weight of 512.33 g/mol. Its IUPAC name is 2-(1,2-dicarboxyethylamino)-2-[1,2-dicarboxyethyl-(1,2-dicarboxy-2-hydroxyethyl)amino]butanedioic acid.

Molecular Properties

• Compound Name: 2-(1,2-dicarboxyethylamino)-2-[1,2-dicarboxyethyl-(1,2-dicarboxy-2-hydroxyethyl)amino]butanedioic acid
• PubChem CID: 57257993
• Molecular Formula: C16H20N2O17
• Molecular Weight: 512.33 g/mol
• Exact Mass: 512.08
• IUPAC Name: 2-(1,2-dicarboxyethylamino)-2-[1,2-dicarboxyethyl-(1,2-dicarboxy-2-hydroxyethyl)amino]butanedioic acid
• SMILES: O=C(O)CC(NC(CC(=O)O)(C(=O)O)N(C(CC(=O)O)C(=O)O)C(C(=O)O)C(O)C(=O)O)C(=O)O
• InChI: InChI=1S/C16H20N2O17/c19-6(20)1-4(11(26)27)17-16(15(34)35,3-8(23)24)18(5(12(28)29)2-7(21)22)9(13(30)31)10(25)14(32)33/h4-5,9-10,17,25H,1-3H2,(H,19,20)(H,21,22)(H,23,24)(H,26,27)(H,28,29)(H,30,31)(H,32,33)(H,34,35)
• InChIKey: MKVUBDMAFRKPRJ-UHFFFAOYSA-N
• XLogP: -4.11
• TPSA: 333.90 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 11
• Rotatable Bonds: 17
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	512.33
LogP ≤ 5	-4.11
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(1,2-dicarboxyethylamino)-2-[1,2-dicarboxyethyl-(1,2-dicarboxy-2-hydroxyethyl)amino]butanedioic acid?

The IUPAC name of 2-(1,2-dicarboxyethylamino)-2-[1,2-dicarboxyethyl-(1,2-dicarboxy-2-hydroxyethyl)amino]butanedioic acid (CID 57257993) is 2-(1,2-dicarboxyethylamino)-2-[1,2-dicarboxyethyl-(1,2-dicarboxy-2-hydroxyethyl)amino]butanedioic acid.

What is the SMILES notation for 2-(1,2-dicarboxyethylamino)-2-[1,2-dicarboxyethyl-(1,2-dicarboxy-2-hydroxyethyl)amino]butanedioic acid?

The canonical SMILES for 2-(1,2-dicarboxyethylamino)-2-[1,2-dicarboxyethyl-(1,2-dicarboxy-2-hydroxyethyl)amino]butanedioic acid is O=C(O)CC(NC(CC(=O)O)(C(=O)O)N(C(CC(=O)O)C(=O)O)C(C(=O)O)C(O)C(=O)O)C(=O)O.

What is the InChIKey of 2-(1,2-dicarboxyethylamino)-2-[1,2-dicarboxyethyl-(1,2-dicarboxy-2-hydroxyethyl)amino]butanedioic acid?

The InChIKey is MKVUBDMAFRKPRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O17/c19-6(20)1-4(11(26)27)17-16(15(34)35,3-8(23)24)18(5(12(28)29)2-7(21)22)9(13(30)31)10(25)14(32)33/h4-5,9-10,17,25H,1-3H2,(H,19,20)(H,21,22)(H,23,24)(H,26,27)(H,28,29)(H,30,31)(H,32,33)(H,34,35).

What are the key properties of 2-(1,2-dicarboxyethylamino)-2-[1,2-dicarboxyethyl-(1,2-dicarboxy-2-hydroxyethyl)amino]butanedioic acid?

2-(1,2-dicarboxyethylamino)-2-[1,2-dicarboxyethyl-(1,2-dicarboxy-2-hydroxyethyl)amino]butanedioic acid has a molecular weight of 512.33 g/mol, XLogP of -4.11, 17 rotatable bonds, 10 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1,2-dicarboxyethylamino)-2-[1,2-dicarboxyethyl-(1,2-dicarboxy-2-hydroxyethyl)amino]butanedioic acid is sourced from PubChem (CID 57257993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).