3-amino-5-(3-hydroxypropylcarbamoyl)-2,4,6-triiodobenzoic acid

C11H11I3N2O4 — CID 22754093

IUPAC3-amino-5-(3-hydroxypropylcarbamoyl)-2,4,6-triiodobenzoic acid
SMILESNc1c(I)c(C(=O)O)c(I)c(C(=O)NCCCO)c1I
InChIInChI=1S/C11H11I3N2O4/c12-6-4(10(18)16-2-1-3-17)7(13)9(15)8(14)5(6)11(19)20/h17H,1-3,15H2,(H,16,18)(H,19,20)
InChIKeyISCCRDAEMBVAOV-UHFFFAOYSA-N
MW615.93 g/mol
LogP1.89
Rot. Bonds5

About 3-amino-5-(3-hydroxypropylcarbamoyl)-2,4,6-triiodobenzoic acid

3-amino-5-(3-hydroxypropylcarbamoyl)-2,4,6-triiodobenzoic acid (PubChem CID 22754093) has the molecular formula C11H11I3N2O4 and a molecular weight of 615.93 g/mol. Its IUPAC name is 3-amino-5-(3-hydroxypropylcarbamoyl)-2,4,6-triiodobenzoic acid.

Molecular Properties

Compound Name3-amino-5-(3-hydroxypropylcarbamoyl)-2,4,6-triiodobenzoic acid
PubChem CID22754093
Molecular FormulaC11H11I3N2O4
Molecular Weight615.93 g/mol
Exact Mass615.79
IUPAC Name3-amino-5-(3-hydroxypropylcarbamoyl)-2,4,6-triiodobenzoic acid
SMILESNc1c(I)c(C(=O)O)c(I)c(C(=O)NCCCO)c1I
InChIInChI=1S/C11H11I3N2O4/c12-6-4(10(18)16-2-1-3-17)7(13)9(15)8(14)5(6)11(19)20/h17H,1-3,15H2,(H,16,18)(H,19,20)
InChIKeyISCCRDAEMBVAOV-UHFFFAOYSA-N
XLogP1.89
TPSA112.65 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500615.93
LogP ≤ 51.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-amino-5-(3-hydroxypropylcarbamoyl)-2,4,6-triiodobenzoic acid with MolForge

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

Launch Full Analysis

Related Compounds

3-amino-5-(2-hydroxyethylcarbamoyl)-2,4,6-triiodobenzoic acid
CID 19777538
5-amino-3-N-(1,3-dihydroxypropan-2-yl)-1-N-(2-hydroxyethyl)-2,4,6-triiodobenzene-1,3-dicarboxamide
CID 140558798
2-(4-hydroxybutylcarbamoyl)-3,6-dimethylbenzoic acid
CID 106840416
2-(6-hydroxyhexylcarbamoyl)-3,6-dimethylbenzoic acid
CID 107846487
3-amino-2,6-difluoro-N-(3-hydroxypropyl)benzamide
CID 79773787
3-amino-N-(2-aminoethyl)-2,4,6-triiodobenzamide
CID 22102040
2,6-difluoro-N-(3-hydroxypropyl)benzamide
CID 5203738
5-carbamoyl-2,4,6-triiodobenzene-1,3-dicarboxylic acid;bis(2-hydroxyacetamide)
CID 88515896
2-amino-N-(3-hydroxypropyl)-6-methoxybenzamide
CID 81421037
4-tert-butyl-N-(3-hydroxypropyl)-2,6-dimethylbenzamide
CID 96666562
3-amino-5-[[bis(prop-2-enyl)amino]carbamoyl]-2,4,6-triiodobenzamide
CID 141409902
bis(5-amino-1-N-(2,3-dihydroxypropyl)-2,4,6-triiodo-3-N-methyl-3-N-(1,2,3-trihydroxypropyl)benzene-1,3-dicarboxamide);propanedioic acid
CID 88511721

Frequently Asked Questions

What is the IUPAC name of 3-amino-5-(3-hydroxypropylcarbamoyl)-2,4,6-triiodobenzoic acid?
The IUPAC name of 3-amino-5-(3-hydroxypropylcarbamoyl)-2,4,6-triiodobenzoic acid (CID 22754093) is 3-amino-5-(3-hydroxypropylcarbamoyl)-2,4,6-triiodobenzoic acid.
What is the SMILES notation for 3-amino-5-(3-hydroxypropylcarbamoyl)-2,4,6-triiodobenzoic acid?
The canonical SMILES for 3-amino-5-(3-hydroxypropylcarbamoyl)-2,4,6-triiodobenzoic acid is Nc1c(I)c(C(=O)O)c(I)c(C(=O)NCCCO)c1I.
What is the InChIKey of 3-amino-5-(3-hydroxypropylcarbamoyl)-2,4,6-triiodobenzoic acid?
The InChIKey is ISCCRDAEMBVAOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11I3N2O4/c12-6-4(10(18)16-2-1-3-17)7(13)9(15)8(14)5(6)11(19)20/h17H,1-3,15H2,(H,16,18)(H,19,20).
What are the key properties of 3-amino-5-(3-hydroxypropylcarbamoyl)-2,4,6-triiodobenzoic acid?
3-amino-5-(3-hydroxypropylcarbamoyl)-2,4,6-triiodobenzoic acid has a molecular weight of 615.93 g/mol, XLogP of 1.89, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-(3-hydroxypropylcarbamoyl)-2,4,6-triiodobenzoic acid is sourced from PubChem (CID 22754093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).