(3S)-4-[3,5-bis(1,3-dihydroxypropan-2-ylcarbamoyl)-2,4,6-triiodoanilino]-3-methyl-4-oxobutanoic acid

C19H24I3N3O9 — CID 118352769

About (3S)-4-[3,5-bis(1,3-dihydroxypropan-2-ylcarbamoyl)-2,4,6-triiodoanilino]-3-methyl-4-oxobutanoic acid

(3S)-4-[3,5-bis(1,3-dihydroxypropan-2-ylcarbamoyl)-2,4,6-triiodoanilino]-3-methyl-4-oxobutanoic acid (PubChem CID 118352769) has the molecular formula C19H24I3N3O9 and a molecular weight of 819.12 g/mol. Its IUPAC name is (3S)-4-[3,5-bis(1,3-dihydroxypropan-2-ylcarbamoyl)-2,4,6-triiodoanilino]-3-methyl-4-oxobutanoic acid.

Molecular Properties

• Compound Name: (3S)-4-[3,5-bis(1,3-dihydroxypropan-2-ylcarbamoyl)-2,4,6-triiodoanilino]-3-methyl-4-oxobutanoic acid
• PubChem CID: 118352769
• Molecular Formula: C19H24I3N3O9
• Molecular Weight: 819.12 g/mol
• Exact Mass: 818.86
• IUPAC Name: (3S)-4-[3,5-bis(1,3-dihydroxypropan-2-ylcarbamoyl)-2,4,6-triiodoanilino]-3-methyl-4-oxobutanoic acid
• SMILES: C[C@@H](CC(=O)O)C(=O)Nc1c(I)c(C(=O)NC(CO)CO)c(I)c(C(=O)NC(CO)CO)c1I
• InChI: InChI=1S/C19H24I3N3O9/c1-7(2-10(30)31)17(32)25-16-14(21)11(18(33)23-8(3-26)4-27)13(20)12(15(16)22)19(34)24-9(5-28)6-29/h7-9,26-29H,2-6H2,1H3,(H,23,33)(H,24,34)(H,25,32)(H,30,31)/t7-/m0/s1
• InChIKey: SJTVRULZSBJYGB-ZETCQYMHSA-N
• XLogP: -0.28
• TPSA: 205.52 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	819.12
LogP ≤ 5	-0.28
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S)-4-[3,5-bis(1,3-dihydroxypropan-2-ylcarbamoyl)-2,4,6-triiodoanilino]-3-methyl-4-oxobutanoic acid?

The IUPAC name of (3S)-4-[3,5-bis(1,3-dihydroxypropan-2-ylcarbamoyl)-2,4,6-triiodoanilino]-3-methyl-4-oxobutanoic acid (CID 118352769) is (3S)-4-[3,5-bis(1,3-dihydroxypropan-2-ylcarbamoyl)-2,4,6-triiodoanilino]-3-methyl-4-oxobutanoic acid.

What is the SMILES notation for (3S)-4-[3,5-bis(1,3-dihydroxypropan-2-ylcarbamoyl)-2,4,6-triiodoanilino]-3-methyl-4-oxobutanoic acid?

The canonical SMILES for (3S)-4-[3,5-bis(1,3-dihydroxypropan-2-ylcarbamoyl)-2,4,6-triiodoanilino]-3-methyl-4-oxobutanoic acid is C[C@@H](CC(=O)O)C(=O)Nc1c(I)c(C(=O)NC(CO)CO)c(I)c(C(=O)NC(CO)CO)c1I.

What is the InChIKey of (3S)-4-[3,5-bis(1,3-dihydroxypropan-2-ylcarbamoyl)-2,4,6-triiodoanilino]-3-methyl-4-oxobutanoic acid?

The InChIKey is SJTVRULZSBJYGB-ZETCQYMHSA-N. The full InChI is InChI=1S/C19H24I3N3O9/c1-7(2-10(30)31)17(32)25-16-14(21)11(18(33)23-8(3-26)4-27)13(20)12(15(16)22)19(34)24-9(5-28)6-29/h7-9,26-29H,2-6H2,1H3,(H,23,33)(H,24,34)(H,25,32)(H,30,31)/t7-/m0/s1.

What are the key properties of (3S)-4-[3,5-bis(1,3-dihydroxypropan-2-ylcarbamoyl)-2,4,6-triiodoanilino]-3-methyl-4-oxobutanoic acid?

(3S)-4-[3,5-bis(1,3-dihydroxypropan-2-ylcarbamoyl)-2,4,6-triiodoanilino]-3-methyl-4-oxobutanoic acid has a molecular weight of 819.12 g/mol, XLogP of -0.28, 12 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-4-[3,5-bis(1,3-dihydroxypropan-2-ylcarbamoyl)-2,4,6-triiodoanilino]-3-methyl-4-oxobutanoic acid is sourced from PubChem (CID 118352769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).