3-[(2-bromo-5-iodobenzoyl)amino]-4-methylpentanoic acid

C13H15BrINO3 — CID 114027480

IUPAC3-[(2-bromo-5-iodobenzoyl)amino]-4-methylpentanoic acid
SMILESCC(C)C(CC(=O)O)NC(=O)c1cc(I)ccc1Br
InChIInChI=1S/C13H15BrINO3/c1-7(2)11(6-12(17)18)16-13(19)9-5-8(15)3-4-10(9)14/h3-5,7,11H,6H2,1-2H3,(H,16,19)(H,17,18)
InChIKeyVYNQTOTUHFCJJO-UHFFFAOYSA-N
MW440.08 g/mol
LogP3.28
Rot. Bonds5

About 3-[(2-bromo-5-iodobenzoyl)amino]-4-methylpentanoic acid

3-[(2-bromo-5-iodobenzoyl)amino]-4-methylpentanoic acid (PubChem CID 114027480) has the molecular formula C13H15BrINO3 and a molecular weight of 440.08 g/mol. Its IUPAC name is 3-[(2-bromo-5-iodobenzoyl)amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name3-[(2-bromo-5-iodobenzoyl)amino]-4-methylpentanoic acid
PubChem CID114027480
Molecular FormulaC13H15BrINO3
Molecular Weight440.08 g/mol
Exact Mass438.93
IUPAC Name3-[(2-bromo-5-iodobenzoyl)amino]-4-methylpentanoic acid
SMILESCC(C)C(CC(=O)O)NC(=O)c1cc(I)ccc1Br
InChIInChI=1S/C13H15BrINO3/c1-7(2)11(6-12(17)18)16-13(19)9-5-8(15)3-4-10(9)14/h3-5,7,11H,6H2,1-2H3,(H,16,19)(H,17,18)
InChIKeyVYNQTOTUHFCJJO-UHFFFAOYSA-N
XLogP3.28
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.08
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-N-(1-bromo-4-methylpentan-3-yl)-5-iodobenzamide
CID 106355270
methyl 3-[(2-bromo-5-iodobenzoyl)amino]butanoate
CID 113362958
2-bromo-5-iodobenzohydrazide
CID 3623021
methyl (2S)-2-[(2-bromo-5-iodobenzoyl)amino]propanoate
CID 103994280
2-bromo-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-5-methylbenzamide
CID 81110423
2-bromo-5-iodo-N-(1-pyridin-4-ylethyl)benzamide
CID 103993717
2-bromo-N-(1-hydroxy-3-methylbutan-2-yl)-5-sulfanylbenzamide
CID 107032026
N-(1-amino-3-methylbutan-2-yl)-2-bromo-5-methylbenzamide
CID 81111788
3-[(2-hydroxy-5-iodobenzoyl)amino]butanoic acid
CID 107731245
2-bromo-N-[2-(dimethylamino)propyl]-5-iodobenzamide
CID 103994631
2,5-dibromo-N-(1-chloro-4-methylpentan-3-yl)benzamide
CID 106354942
2-bromo-N-(1-methoxy-3-methylbutan-2-yl)-5-methylbenzamide
CID 81002971

Frequently Asked Questions

What is the IUPAC name of 3-[(2-bromo-5-iodobenzoyl)amino]-4-methylpentanoic acid?
The IUPAC name of 3-[(2-bromo-5-iodobenzoyl)amino]-4-methylpentanoic acid (CID 114027480) is 3-[(2-bromo-5-iodobenzoyl)amino]-4-methylpentanoic acid.
What is the SMILES notation for 3-[(2-bromo-5-iodobenzoyl)amino]-4-methylpentanoic acid?
The canonical SMILES for 3-[(2-bromo-5-iodobenzoyl)amino]-4-methylpentanoic acid is CC(C)C(CC(=O)O)NC(=O)c1cc(I)ccc1Br.
What is the InChIKey of 3-[(2-bromo-5-iodobenzoyl)amino]-4-methylpentanoic acid?
The InChIKey is VYNQTOTUHFCJJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrINO3/c1-7(2)11(6-12(17)18)16-13(19)9-5-8(15)3-4-10(9)14/h3-5,7,11H,6H2,1-2H3,(H,16,19)(H,17,18).
What are the key properties of 3-[(2-bromo-5-iodobenzoyl)amino]-4-methylpentanoic acid?
3-[(2-bromo-5-iodobenzoyl)amino]-4-methylpentanoic acid has a molecular weight of 440.08 g/mol, XLogP of 3.28, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-bromo-5-iodobenzoyl)amino]-4-methylpentanoic acid is sourced from PubChem (CID 114027480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).