2-[(2-amino-2-oxoethyl)-(5-bromo-2-iodobenzoyl)amino]acetic acid

C11H10BrIN2O4 — CID 107433911

IUPAC2-[(2-amino-2-oxoethyl)-(5-bromo-2-iodobenzoyl)amino]acetic acid
SMILESNC(=O)CN(CC(=O)O)C(=O)c1cc(Br)ccc1I
InChIInChI=1S/C11H10BrIN2O4/c12-6-1-2-8(13)7(3-6)11(19)15(4-9(14)16)5-10(17)18/h1-3H,4-5H2,(H2,14,16)(H,17,18)
InChIKeyDCLUJJLJDFDWIS-UHFFFAOYSA-N
MW441.02 g/mol
LogP1.07
Rot. Bonds5

About 2-[(2-amino-2-oxoethyl)-(5-bromo-2-iodobenzoyl)amino]acetic acid

2-[(2-amino-2-oxoethyl)-(5-bromo-2-iodobenzoyl)amino]acetic acid (PubChem CID 107433911) has the molecular formula C11H10BrIN2O4 and a molecular weight of 441.02 g/mol. Its IUPAC name is 2-[(2-amino-2-oxoethyl)-(5-bromo-2-iodobenzoyl)amino]acetic acid.

Molecular Properties

Compound Name2-[(2-amino-2-oxoethyl)-(5-bromo-2-iodobenzoyl)amino]acetic acid
PubChem CID107433911
Molecular FormulaC11H10BrIN2O4
Molecular Weight441.02 g/mol
Exact Mass439.89
IUPAC Name2-[(2-amino-2-oxoethyl)-(5-bromo-2-iodobenzoyl)amino]acetic acid
SMILESNC(=O)CN(CC(=O)O)C(=O)c1cc(Br)ccc1I
InChIInChI=1S/C11H10BrIN2O4/c12-6-1-2-8(13)7(3-6)11(19)15(4-9(14)16)5-10(17)18/h1-3H,4-5H2,(H2,14,16)(H,17,18)
InChIKeyDCLUJJLJDFDWIS-UHFFFAOYSA-N
XLogP1.07
TPSA100.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.02
LogP ≤ 51.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(5-bromo-2-iodobenzoyl)-cyclopropylamino]acetic acid
CID 54945887
2-[(2-amino-2-oxoethyl)-(2,3,5-triiodobenzoyl)amino]acetic acid
CID 107434496
N-[(2Z)-2-amino-2-hydroxyiminoethyl]-5-bromo-2-iodo-N-methylbenzamide
CID 114032684
2-[carboxymethyl-(2-iodobenzoyl)amino]acetic acid
CID 63651599
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-[(2-amino-2-oxoethyl)-(4-bromo-1H-pyrrole-2-carbonyl)amino]acetic acid
CID 107434512
2-[(5-bromo-2-hydroxybenzoyl)-ethylamino]acetic acid
CID 107729311
5-bromo-N-[2-(diethylamino)-2-oxoethyl]-2-iodo-N-methylbenzamide
CID 55406882
N-(2-amino-2-oxoethyl)-2,5-dibromo-N-butylbenzamide
CID 114371555
5-bromo-N-(2-hydroxyethyl)-2-iodo-N-(2,2,2-trifluoroethyl)benzamide
CID 107483375
N-(2-amino-2-oxoethyl)-5-bromo-N,2-dimethylbenzamide
CID 65307029

Frequently Asked Questions

What is the IUPAC name of 2-[(2-amino-2-oxoethyl)-(5-bromo-2-iodobenzoyl)amino]acetic acid?
The IUPAC name of 2-[(2-amino-2-oxoethyl)-(5-bromo-2-iodobenzoyl)amino]acetic acid (CID 107433911) is 2-[(2-amino-2-oxoethyl)-(5-bromo-2-iodobenzoyl)amino]acetic acid.
What is the SMILES notation for 2-[(2-amino-2-oxoethyl)-(5-bromo-2-iodobenzoyl)amino]acetic acid?
The canonical SMILES for 2-[(2-amino-2-oxoethyl)-(5-bromo-2-iodobenzoyl)amino]acetic acid is NC(=O)CN(CC(=O)O)C(=O)c1cc(Br)ccc1I.
What is the InChIKey of 2-[(2-amino-2-oxoethyl)-(5-bromo-2-iodobenzoyl)amino]acetic acid?
The InChIKey is DCLUJJLJDFDWIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrIN2O4/c12-6-1-2-8(13)7(3-6)11(19)15(4-9(14)16)5-10(17)18/h1-3H,4-5H2,(H2,14,16)(H,17,18).
What are the key properties of 2-[(2-amino-2-oxoethyl)-(5-bromo-2-iodobenzoyl)amino]acetic acid?
2-[(2-amino-2-oxoethyl)-(5-bromo-2-iodobenzoyl)amino]acetic acid has a molecular weight of 441.02 g/mol, XLogP of 1.07, 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)-(5-bromo-2-iodobenzoyl)amino]acetic acid is sourced from PubChem (CID 107433911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).