2-[[3-amino-2,4,6-triiodo-5-(methylcarbamoyl)benzoyl]amino]-3-hydroxybutanoic acid

C13H14I3N3O5 — CID 149149500

IUPAC2-[[3-amino-2,4,6-triiodo-5-(methylcarbamoyl)benzoyl]amino]-3-hydroxybutanoic acid
SMILESCNC(=O)c1c(I)c(N)c(I)c(C(=O)NC(C(=O)O)C(C)O)c1I
InChIInChI=1S/C13H14I3N3O5/c1-3(20)10(13(23)24)19-12(22)5-6(14)4(11(21)18-2)7(15)9(17)8(5)16/h3,10,20H,17H2,1-2H3,(H,18,21)(H,19,22)(H,23,24)
InChIKeyUJIGHUOFVWXAKO-UHFFFAOYSA-N
MW672.98 g/mol
LogP1.01
Rot. Bonds5

About 2-[[3-amino-2,4,6-triiodo-5-(methylcarbamoyl)benzoyl]amino]-3-hydroxybutanoic acid

2-[[3-amino-2,4,6-triiodo-5-(methylcarbamoyl)benzoyl]amino]-3-hydroxybutanoic acid (PubChem CID 149149500) has the molecular formula C13H14I3N3O5 and a molecular weight of 672.98 g/mol. Its IUPAC name is 2-[[3-amino-2,4,6-triiodo-5-(methylcarbamoyl)benzoyl]amino]-3-hydroxybutanoic acid.

Molecular Properties

Compound Name2-[[3-amino-2,4,6-triiodo-5-(methylcarbamoyl)benzoyl]amino]-3-hydroxybutanoic acid
PubChem CID149149500
Molecular FormulaC13H14I3N3O5
Molecular Weight672.98 g/mol
Exact Mass672.81
IUPAC Name2-[[3-amino-2,4,6-triiodo-5-(methylcarbamoyl)benzoyl]amino]-3-hydroxybutanoic acid
SMILESCNC(=O)c1c(I)c(N)c(I)c(C(=O)NC(C(=O)O)C(C)O)c1I
InChIInChI=1S/C13H14I3N3O5/c1-3(20)10(13(23)24)19-12(22)5-6(14)4(11(21)18-2)7(15)9(17)8(5)16/h3,10,20H,17H2,1-2H3,(H,18,21)(H,19,22)(H,23,24)
InChIKeyUJIGHUOFVWXAKO-UHFFFAOYSA-N
XLogP1.01
TPSA141.75 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500672.98
LogP ≤ 51.01
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[(4-aminobenzoyl)amino]-3-hydroxybutanoic acid
CID 23364988
2-[(2-aminobenzoyl)amino]-3-hydroxybutanoic acid
CID 61213819
(2S,3R)-2-[(3-amino-4-methylbenzoyl)amino]-3-hydroxybutanoic acid
CID 104965391
(2S,3R)-2-[(2,6-difluoro-3-methylbenzoyl)amino]-3-hydroxybutanoic acid
CID 104965038
2-(2-aminoethylcarbamoylamino)-3-hydroxybutanoic acid
CID 61403091
(2S,3R)-2-[(3-amino-2,2-dimethylpropanoyl)amino]-3-hydroxybutanoic acid
CID 104965263
(2R,3S)-2-acetamido-3-hydroxybutanoic acid
CID 11062687
(2S,3R)-2-[[4-[4-(4-aminophenyl)buta-1,3-diynyl]benzoyl]amino]-3-hydroxybutanoic acid
CID 87084915
(3S)-3-hydroxy-2-(methylamino)butanoic acid
CID 130189259
2-acetamido-3-hydroxybutanoic acid;2-aminoacetic acid
CID 138543857
(2S,3R)-2-[[3-[[(1S,2R)-1-carboxy-2-hydroxypropyl]carbamoyl]benzoyl]amino]-3-hydroxybutanoic acid
CID 40571808
2-[(2-fluoro-6-methoxybenzoyl)amino]-3-hydroxybutanoic acid
CID 65432052

Frequently Asked Questions

What is the IUPAC name of 2-[[3-amino-2,4,6-triiodo-5-(methylcarbamoyl)benzoyl]amino]-3-hydroxybutanoic acid?
The IUPAC name of 2-[[3-amino-2,4,6-triiodo-5-(methylcarbamoyl)benzoyl]amino]-3-hydroxybutanoic acid (CID 149149500) is 2-[[3-amino-2,4,6-triiodo-5-(methylcarbamoyl)benzoyl]amino]-3-hydroxybutanoic acid.
What is the SMILES notation for 2-[[3-amino-2,4,6-triiodo-5-(methylcarbamoyl)benzoyl]amino]-3-hydroxybutanoic acid?
The canonical SMILES for 2-[[3-amino-2,4,6-triiodo-5-(methylcarbamoyl)benzoyl]amino]-3-hydroxybutanoic acid is CNC(=O)c1c(I)c(N)c(I)c(C(=O)NC(C(=O)O)C(C)O)c1I.
What is the InChIKey of 2-[[3-amino-2,4,6-triiodo-5-(methylcarbamoyl)benzoyl]amino]-3-hydroxybutanoic acid?
The InChIKey is UJIGHUOFVWXAKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14I3N3O5/c1-3(20)10(13(23)24)19-12(22)5-6(14)4(11(21)18-2)7(15)9(17)8(5)16/h3,10,20H,17H2,1-2H3,(H,18,21)(H,19,22)(H,23,24).
What are the key properties of 2-[[3-amino-2,4,6-triiodo-5-(methylcarbamoyl)benzoyl]amino]-3-hydroxybutanoic acid?
2-[[3-amino-2,4,6-triiodo-5-(methylcarbamoyl)benzoyl]amino]-3-hydroxybutanoic acid has a molecular weight of 672.98 g/mol, XLogP of 1.01, 5 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-amino-2,4,6-triiodo-5-(methylcarbamoyl)benzoyl]amino]-3-hydroxybutanoic acid is sourced from PubChem (CID 149149500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).