3-acetamido-5-(1,3-dihydroxypropan-2-ylcarbamoyl)-2,4,6-triiodobenzoic acid

C13H13I3N2O6 — CID 86738701

IUPAC3-acetamido-5-(1,3-dihydroxypropan-2-ylcarbamoyl)-2,4,6-triiodobenzoic acid
SMILESCC(=O)Nc1c(I)c(C(=O)O)c(I)c(C(=O)NC(CO)CO)c1I
InChIInChI=1S/C13H13I3N2O6/c1-4(21)17-11-9(15)6(12(22)18-5(2-19)3-20)8(14)7(10(11)16)13(23)24/h5,19-20H,2-3H2,1H3,(H,17,21)(H,18,22)(H,23,24)
InChIKeyWAWDDBZYPFPVRC-UHFFFAOYSA-N
MW673.97 g/mol
LogP1.24
Rot. Bonds6

About 3-acetamido-5-(1,3-dihydroxypropan-2-ylcarbamoyl)-2,4,6-triiodobenzoic acid

3-acetamido-5-(1,3-dihydroxypropan-2-ylcarbamoyl)-2,4,6-triiodobenzoic acid (PubChem CID 86738701) has the molecular formula C13H13I3N2O6 and a molecular weight of 673.97 g/mol. Its IUPAC name is 3-acetamido-5-(1,3-dihydroxypropan-2-ylcarbamoyl)-2,4,6-triiodobenzoic acid.

Molecular Properties

Compound Name3-acetamido-5-(1,3-dihydroxypropan-2-ylcarbamoyl)-2,4,6-triiodobenzoic acid
PubChem CID86738701
Molecular FormulaC13H13I3N2O6
Molecular Weight673.97 g/mol
Exact Mass673.79
IUPAC Name3-acetamido-5-(1,3-dihydroxypropan-2-ylcarbamoyl)-2,4,6-triiodobenzoic acid
SMILESCC(=O)Nc1c(I)c(C(=O)O)c(I)c(C(=O)NC(CO)CO)c1I
InChIInChI=1S/C13H13I3N2O6/c1-4(21)17-11-9(15)6(12(22)18-5(2-19)3-20)8(14)7(10(11)16)13(23)24/h5,19-20H,2-3H2,1H3,(H,17,21)(H,18,22)(H,23,24)
InChIKeyWAWDDBZYPFPVRC-UHFFFAOYSA-N
XLogP1.24
TPSA135.96 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500673.97
LogP ≤ 51.24
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-acetamido-5-(1,3-dihydroxypropan-2-ylcarbamoyl)-2,4,6-triiodobenzoic acid?
The IUPAC name of 3-acetamido-5-(1,3-dihydroxypropan-2-ylcarbamoyl)-2,4,6-triiodobenzoic acid (CID 86738701) is 3-acetamido-5-(1,3-dihydroxypropan-2-ylcarbamoyl)-2,4,6-triiodobenzoic acid.
What is the SMILES notation for 3-acetamido-5-(1,3-dihydroxypropan-2-ylcarbamoyl)-2,4,6-triiodobenzoic acid?
The canonical SMILES for 3-acetamido-5-(1,3-dihydroxypropan-2-ylcarbamoyl)-2,4,6-triiodobenzoic acid is CC(=O)Nc1c(I)c(C(=O)O)c(I)c(C(=O)NC(CO)CO)c1I.
What is the InChIKey of 3-acetamido-5-(1,3-dihydroxypropan-2-ylcarbamoyl)-2,4,6-triiodobenzoic acid?
The InChIKey is WAWDDBZYPFPVRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13I3N2O6/c1-4(21)17-11-9(15)6(12(22)18-5(2-19)3-20)8(14)7(10(11)16)13(23)24/h5,19-20H,2-3H2,1H3,(H,17,21)(H,18,22)(H,23,24).
What are the key properties of 3-acetamido-5-(1,3-dihydroxypropan-2-ylcarbamoyl)-2,4,6-triiodobenzoic acid?
3-acetamido-5-(1,3-dihydroxypropan-2-ylcarbamoyl)-2,4,6-triiodobenzoic acid has a molecular weight of 673.97 g/mol, XLogP of 1.24, 6 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetamido-5-(1,3-dihydroxypropan-2-ylcarbamoyl)-2,4,6-triiodobenzoic acid is sourced from PubChem (CID 86738701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).