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

C11H9I3N2O4 — CID 107434496

IUPAC2-[(2-amino-2-oxoethyl)-(2,3,5-triiodobenzoyl)amino]acetic acid
SMILESNC(=O)CN(CC(=O)O)C(=O)c1cc(I)cc(I)c1I
InChIInChI=1S/C11H9I3N2O4/c12-5-1-6(10(14)7(13)2-5)11(20)16(3-8(15)17)4-9(18)19/h1-2H,3-4H2,(H2,15,17)(H,18,19)
InChIKeyUXBULTOFCXIWDQ-UHFFFAOYSA-N
MW613.91 g/mol
LogP1.51
Rot. Bonds5

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

2-[(2-amino-2-oxoethyl)-(2,3,5-triiodobenzoyl)amino]acetic acid (PubChem CID 107434496) has the molecular formula C11H9I3N2O4 and a molecular weight of 613.91 g/mol. Its IUPAC name is 2-[(2-amino-2-oxoethyl)-(2,3,5-triiodobenzoyl)amino]acetic acid.

Molecular Properties

Compound Name2-[(2-amino-2-oxoethyl)-(2,3,5-triiodobenzoyl)amino]acetic acid
PubChem CID107434496
Molecular FormulaC11H9I3N2O4
Molecular Weight613.91 g/mol
Exact Mass613.77
IUPAC Name2-[(2-amino-2-oxoethyl)-(2,3,5-triiodobenzoyl)amino]acetic acid
SMILESNC(=O)CN(CC(=O)O)C(=O)c1cc(I)cc(I)c1I
InChIInChI=1S/C11H9I3N2O4/c12-5-1-6(10(14)7(13)2-5)11(20)16(3-8(15)17)4-9(18)19/h1-2H,3-4H2,(H2,15,17)(H,18,19)
InChIKeyUXBULTOFCXIWDQ-UHFFFAOYSA-N
XLogP1.51
TPSA100.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500613.91
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2-[2-methylpropyl-(2,3,5-triiodobenzoyl)amino]acetic acid
CID 63405834
2-[(2-amino-2-oxoethyl)-(5-bromo-2-iodobenzoyl)amino]acetic acid
CID 107433911
2-[carboxymethyl-(2-hydroxy-5-iodobenzoyl)amino]acetic acid
CID 107731336
2-[(2-amino-2-oxoethyl)-(2,4-dihydroxybenzoyl)amino]acetic acid
CID 107434887
2-[(2-amino-2-oxoethyl)-(2,5-difluorobenzoyl)amino]acetic acid
CID 107433914
2-[carboxymethyl-(2-iodobenzoyl)amino]acetic acid
CID 63651599
2,3,5-triiodobenzohydrazide
CID 15515243
2-[(2-amino-2-oxoethyl)-(3,4-dihydroxybenzoyl)amino]acetic acid
CID 107728235
2-[(2-amino-2-oxoethyl)-(pyrimidine-5-carbonyl)amino]acetic acid
CID 107434520
methyl 4-[methyl-(2,3,5-triiodobenzoyl)amino]butanoate
CID 63408722
2-[(2-amino-2-oxoethyl)-[2-(difluoromethylsulfanyl)benzoyl]amino]acetic acid
CID 107434815
2-[tert-butyl-(2-hydroxy-3,5-diiodobenzoyl)amino]acetic acid
CID 79265847

Frequently Asked Questions

What is the IUPAC name of 2-[(2-amino-2-oxoethyl)-(2,3,5-triiodobenzoyl)amino]acetic acid?
The IUPAC name of 2-[(2-amino-2-oxoethyl)-(2,3,5-triiodobenzoyl)amino]acetic acid (CID 107434496) is 2-[(2-amino-2-oxoethyl)-(2,3,5-triiodobenzoyl)amino]acetic acid.
What is the SMILES notation for 2-[(2-amino-2-oxoethyl)-(2,3,5-triiodobenzoyl)amino]acetic acid?
The canonical SMILES for 2-[(2-amino-2-oxoethyl)-(2,3,5-triiodobenzoyl)amino]acetic acid is NC(=O)CN(CC(=O)O)C(=O)c1cc(I)cc(I)c1I.
What is the InChIKey of 2-[(2-amino-2-oxoethyl)-(2,3,5-triiodobenzoyl)amino]acetic acid?
The InChIKey is UXBULTOFCXIWDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9I3N2O4/c12-5-1-6(10(14)7(13)2-5)11(20)16(3-8(15)17)4-9(18)19/h1-2H,3-4H2,(H2,15,17)(H,18,19).
What are the key properties of 2-[(2-amino-2-oxoethyl)-(2,3,5-triiodobenzoyl)amino]acetic acid?
2-[(2-amino-2-oxoethyl)-(2,3,5-triiodobenzoyl)amino]acetic acid has a molecular weight of 613.91 g/mol, XLogP of 1.51, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-amino-2-oxoethyl)-(2,3,5-triiodobenzoyl)amino]acetic acid is sourced from PubChem (CID 107434496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).