3-(N-(3-amino-2,4,6-triiodobenzoyl)anilino)propanoic acid

C16H13I3N2O3 — CID 18377

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IUPAC3-(N-(3-amino-2,4,6-triiodobenzoyl)anilino)propanoic acid
SMILESNc1c(I)cc(I)c(C(=O)N(CCC(=O)O)c2ccccc2)c1I
InChIInChI=1S/C16H13I3N2O3/c17-10-8-11(18)15(20)14(19)13(10)16(24)21(7-6-12(22)23)9-4-2-1-3-5-9/h1-5,8H,6-7,20H2,(H,22,23)
InChIKeyFJYJNLIEGUTPIJ-UHFFFAOYSA-N
MW662.00 g/mol
LogP4.20
Rot. Bonds5

About 3-(N-(3-amino-2,4,6-triiodobenzoyl)anilino)propanoic acid

3-(N-(3-amino-2,4,6-triiodobenzoyl)anilino)propanoic acid (PubChem CID 18377) has the molecular formula C16H13I3N2O3 and a molecular weight of 662.00 g/mol. Its IUPAC name is 3-(N-(3-amino-2,4,6-triiodobenzoyl)anilino)propanoic acid.

Molecular Properties

Compound Name3-(N-(3-amino-2,4,6-triiodobenzoyl)anilino)propanoic acid
PubChem CID18377
Molecular FormulaC16H13I3N2O3
Molecular Weight662.00 g/mol
Exact Mass661.81
IUPAC Name3-(N-(3-amino-2,4,6-triiodobenzoyl)anilino)propanoic acid
SMILESNc1c(I)cc(I)c(C(=O)N(CCC(=O)O)c2ccccc2)c1I
InChIInChI=1S/C16H13I3N2O3/c17-10-8-11(18)15(20)14(19)13(10)16(24)21(7-6-12(22)23)9-4-2-1-3-5-9/h1-5,8H,6-7,20H2,(H,22,23)
InChIKeyFJYJNLIEGUTPIJ-UHFFFAOYSA-N
XLogP4.20
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500662.00
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-benzyl-3-(dimethylamino)benzamide
CID 2567270
3-(2-Oxo-pyrrolidin-1-yl)-N-phenyl-benzamide
CID 648738
N-[3-(1-pyrrolidinylcarbonyl)phenyl]benzamide
CID 888971
5-Amino-2-(2-carboxyethyl)isoquinolin-1-one
CID 52936778
2-(N,1-diphenylformamido)acetic acid
CID 11021467
3-amino-N-methyl-N-phenylbenzamide
CID 759413
(E)-3-phenyl-N-[3-(piperidine-1-carbonyl)phenyl]prop-2-enamide
CID 26168361
3-[[3-[[4-(Aminomethyl)benzoyl]amino]benzoyl]amino]propanoic acid
CID 10449983
beta-alanine, n-(3-amino-2,4,6-triiodobenzoyl)-n-phenyl-, calcium salt
CID 53966
Hydrocinnamic acid, p-(3-(N-ethylacetamido)-2,4,6-triiodobenzamido)-
CID 64843
Hydrocinnamic acid, m-(3-amino-2,4,6-triiodobenzamido)-
CID 64844
Hydrocinnamic acid, p-(3-amino-2,4,6-triiodobenzamido)-
CID 64845

Frequently Asked Questions

What is the IUPAC name of 3-(N-(3-amino-2,4,6-triiodobenzoyl)anilino)propanoic acid?
The IUPAC name of 3-(N-(3-amino-2,4,6-triiodobenzoyl)anilino)propanoic acid (CID 18377) is 3-(N-(3-amino-2,4,6-triiodobenzoyl)anilino)propanoic acid.
What is the SMILES notation for 3-(N-(3-amino-2,4,6-triiodobenzoyl)anilino)propanoic acid?
The canonical SMILES for 3-(N-(3-amino-2,4,6-triiodobenzoyl)anilino)propanoic acid is Nc1c(I)cc(I)c(C(=O)N(CCC(=O)O)c2ccccc2)c1I.
What is the InChIKey of 3-(N-(3-amino-2,4,6-triiodobenzoyl)anilino)propanoic acid?
The InChIKey is FJYJNLIEGUTPIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13I3N2O3/c17-10-8-11(18)15(20)14(19)13(10)16(24)21(7-6-12(22)23)9-4-2-1-3-5-9/h1-5,8H,6-7,20H2,(H,22,23).
What are the key properties of 3-(N-(3-amino-2,4,6-triiodobenzoyl)anilino)propanoic acid?
3-(N-(3-amino-2,4,6-triiodobenzoyl)anilino)propanoic acid has a molecular weight of 662.00 g/mol, XLogP of 4.20, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(N-(3-amino-2,4,6-triiodobenzoyl)anilino)propanoic acid is sourced from PubChem (CID 18377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).