2-[2-[4-(3,4-dicarboxy-3-hydroxybutanoyl)oxy-4-oxo-2,3,3-trisulfobutanimidoyl]oxy-2-oxoethyl]-2-hydroxybutanedioic acid

C16H19NO24S3 — CID 89258382

About 2-[2-[4-(3,4-dicarboxy-3-hydroxybutanoyl)oxy-4-oxo-2,3,3-trisulfobutanimidoyl]oxy-2-oxoethyl]-2-hydroxybutanedioic acid

2-[2-[4-(3,4-dicarboxy-3-hydroxybutanoyl)oxy-4-oxo-2,3,3-trisulfobutanimidoyl]oxy-2-oxoethyl]-2-hydroxybutanedioic acid (PubChem CID 89258382) has the molecular formula C16H19NO24S3 and a molecular weight of 705.51 g/mol. Its IUPAC name is 2-[2-[4-(3,4-dicarboxy-3-hydroxybutanoyl)oxy-4-oxo-2,3,3-trisulfobutanimidoyl]oxy-2-oxoethyl]-2-hydroxybutanedioic acid.

Molecular Properties

• Compound Name: 2-[2-[4-(3,4-dicarboxy-3-hydroxybutanoyl)oxy-4-oxo-2,3,3-trisulfobutanimidoyl]oxy-2-oxoethyl]-2-hydroxybutanedioic acid
• PubChem CID: 89258382
• Molecular Formula: C16H19NO24S3
• Molecular Weight: 705.51 g/mol
• Exact Mass: 704.95
• IUPAC Name: 2-[2-[4-(3,4-dicarboxy-3-hydroxybutanoyl)oxy-4-oxo-2,3,3-trisulfobutanimidoyl]oxy-2-oxoethyl]-2-hydroxybutanedioic acid
• SMILES: [H]/N=C(\OC(=O)CC(O)(CC(=O)O)C(=O)O)C(C(C(=O)OC(=O)CC(O)(CC(=O)O)C(=O)O)(S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O
• InChI: InChI=1S/C16H19NO24S3/c17-10(40-7(22)3-14(29,11(24)25)1-5(18)19)9(42(31,32)33)16(43(34,35)36,44(37,38)39)13(28)41-8(23)4-15(30,12(26)27)2-6(20)21/h9,17,29-30H,1-4H2,(H,18,19)(H,20,21)(H,24,25)(H,26,27)(H,31,32,33)(H,34,35,36)(H,37,38,39)/b17-10-
• InChIKey: QXPRNRZVJRWTAI-YVLHZVERSA-N
• XLogP: -5.33
• TPSA: 446.29 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 18
• Rotatable Bonds: 16
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	705.51
LogP ≤ 5	-5.33
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(3,4-dicarboxy-3-hydroxybutanoyl)oxy-4-oxo-2,3,3-trisulfobutanimidoyl]oxy-2-oxoethyl]-2-hydroxybutanedioic acid?

The IUPAC name of 2-[2-[4-(3,4-dicarboxy-3-hydroxybutanoyl)oxy-4-oxo-2,3,3-trisulfobutanimidoyl]oxy-2-oxoethyl]-2-hydroxybutanedioic acid (CID 89258382) is 2-[2-[4-(3,4-dicarboxy-3-hydroxybutanoyl)oxy-4-oxo-2,3,3-trisulfobutanimidoyl]oxy-2-oxoethyl]-2-hydroxybutanedioic acid.

What is the SMILES notation for 2-[2-[4-(3,4-dicarboxy-3-hydroxybutanoyl)oxy-4-oxo-2,3,3-trisulfobutanimidoyl]oxy-2-oxoethyl]-2-hydroxybutanedioic acid?

The canonical SMILES for 2-[2-[4-(3,4-dicarboxy-3-hydroxybutanoyl)oxy-4-oxo-2,3,3-trisulfobutanimidoyl]oxy-2-oxoethyl]-2-hydroxybutanedioic acid is [H]/N=C(\OC(=O)CC(O)(CC(=O)O)C(=O)O)C(C(C(=O)OC(=O)CC(O)(CC(=O)O)C(=O)O)(S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O.

What is the InChIKey of 2-[2-[4-(3,4-dicarboxy-3-hydroxybutanoyl)oxy-4-oxo-2,3,3-trisulfobutanimidoyl]oxy-2-oxoethyl]-2-hydroxybutanedioic acid?

The InChIKey is QXPRNRZVJRWTAI-YVLHZVERSA-N. The full InChI is InChI=1S/C16H19NO24S3/c17-10(40-7(22)3-14(29,11(24)25)1-5(18)19)9(42(31,32)33)16(43(34,35)36,44(37,38)39)13(28)41-8(23)4-15(30,12(26)27)2-6(20)21/h9,17,29-30H,1-4H2,(H,18,19)(H,20,21)(H,24,25)(H,26,27)(H,31,32,33)(H,34,35,36)(H,37,38,39)/b17-10-.

What are the key properties of 2-[2-[4-(3,4-dicarboxy-3-hydroxybutanoyl)oxy-4-oxo-2,3,3-trisulfobutanimidoyl]oxy-2-oxoethyl]-2-hydroxybutanedioic acid?

2-[2-[4-(3,4-dicarboxy-3-hydroxybutanoyl)oxy-4-oxo-2,3,3-trisulfobutanimidoyl]oxy-2-oxoethyl]-2-hydroxybutanedioic acid has a molecular weight of 705.51 g/mol, XLogP of -5.33, 16 rotatable bonds, 10 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[4-(3,4-dicarboxy-3-hydroxybutanoyl)oxy-4-oxo-2,3,3-trisulfobutanimidoyl]oxy-2-oxoethyl]-2-hydroxybutanedioic acid is sourced from PubChem (CID 89258382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).