2-[(3,5-diacetamido-2,4,6-triiodobenzoyl)-(2-oxoethyl)amino]acetic acid

C15H14I3N3O6 — CID 23355822

IUPAC2-[(3,5-diacetamido-2,4,6-triiodobenzoyl)-(2-oxoethyl)amino]acetic acid
SMILESCC(=O)Nc1c(I)c(NC(C)=O)c(I)c(C(=O)N(CC=O)CC(=O)O)c1I
InChIInChI=1S/C15H14I3N3O6/c1-6(23)19-13-10(16)9(11(17)14(12(13)18)20-7(2)24)15(27)21(3-4-22)5-8(25)26/h4H,3,5H2,1-2H3,(H,19,23)(H,20,24)(H,25,26)
InChIKeyISGQPASEGHVNLY-UHFFFAOYSA-N
MW713.00 g/mol
LogP2.14
Rot. Bonds7

About 2-[(3,5-diacetamido-2,4,6-triiodobenzoyl)-(2-oxoethyl)amino]acetic acid

2-[(3,5-diacetamido-2,4,6-triiodobenzoyl)-(2-oxoethyl)amino]acetic acid (PubChem CID 23355822) has the molecular formula C15H14I3N3O6 and a molecular weight of 713.00 g/mol. Its IUPAC name is 2-[(3,5-diacetamido-2,4,6-triiodobenzoyl)-(2-oxoethyl)amino]acetic acid.

Molecular Properties

Compound Name2-[(3,5-diacetamido-2,4,6-triiodobenzoyl)-(2-oxoethyl)amino]acetic acid
PubChem CID23355822
Molecular FormulaC15H14I3N3O6
Molecular Weight713.00 g/mol
Exact Mass712.80
IUPAC Name2-[(3,5-diacetamido-2,4,6-triiodobenzoyl)-(2-oxoethyl)amino]acetic acid
SMILESCC(=O)Nc1c(I)c(NC(C)=O)c(I)c(C(=O)N(CC=O)CC(=O)O)c1I
InChIInChI=1S/C15H14I3N3O6/c1-6(23)19-13-10(16)9(11(17)14(12(13)18)20-7(2)24)15(27)21(3-4-22)5-8(25)26/h4H,3,5H2,1-2H3,(H,19,23)(H,20,24)(H,25,26)
InChIKeyISGQPASEGHVNLY-UHFFFAOYSA-N
XLogP2.14
TPSA132.88 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500713.00
LogP ≤ 52.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[(3,5-diacetamido-2,4,6-triiodobenzoyl)-(2-oxoethyl)amino]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(3,5-diacetamido-2,4,6-triiodobenzoyl)-(2-oxoethyl)amino]acetic acid?
The IUPAC name of 2-[(3,5-diacetamido-2,4,6-triiodobenzoyl)-(2-oxoethyl)amino]acetic acid (CID 23355822) is 2-[(3,5-diacetamido-2,4,6-triiodobenzoyl)-(2-oxoethyl)amino]acetic acid.
What is the SMILES notation for 2-[(3,5-diacetamido-2,4,6-triiodobenzoyl)-(2-oxoethyl)amino]acetic acid?
The canonical SMILES for 2-[(3,5-diacetamido-2,4,6-triiodobenzoyl)-(2-oxoethyl)amino]acetic acid is CC(=O)Nc1c(I)c(NC(C)=O)c(I)c(C(=O)N(CC=O)CC(=O)O)c1I.
What is the InChIKey of 2-[(3,5-diacetamido-2,4,6-triiodobenzoyl)-(2-oxoethyl)amino]acetic acid?
The InChIKey is ISGQPASEGHVNLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14I3N3O6/c1-6(23)19-13-10(16)9(11(17)14(12(13)18)20-7(2)24)15(27)21(3-4-22)5-8(25)26/h4H,3,5H2,1-2H3,(H,19,23)(H,20,24)(H,25,26).
What are the key properties of 2-[(3,5-diacetamido-2,4,6-triiodobenzoyl)-(2-oxoethyl)amino]acetic acid?
2-[(3,5-diacetamido-2,4,6-triiodobenzoyl)-(2-oxoethyl)amino]acetic acid has a molecular weight of 713.00 g/mol, XLogP of 2.14, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,5-diacetamido-2,4,6-triiodobenzoyl)-(2-oxoethyl)amino]acetic acid is sourced from PubChem (CID 23355822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).