4-[(2-hydroxy-3,5-diiodobenzoyl)amino]-2-methylbutanoic acid

C12H13I2NO4 — CID 80538597

IUPAC4-[(2-hydroxy-3,5-diiodobenzoyl)amino]-2-methylbutanoic acid
SMILESCC(CCNC(=O)c1cc(I)cc(I)c1O)C(=O)O
InChIInChI=1S/C12H13I2NO4/c1-6(12(18)19)2-3-15-11(17)8-4-7(13)5-9(14)10(8)16/h4-6,16H,2-3H2,1H3,(H,15,17)(H,18,19)
InChIKeyFDBXQTUEAWSZEL-UHFFFAOYSA-N
MW489.05 g/mol
LogP2.44
Rot. Bonds5

About 4-[(2-hydroxy-3,5-diiodobenzoyl)amino]-2-methylbutanoic acid

4-[(2-hydroxy-3,5-diiodobenzoyl)amino]-2-methylbutanoic acid (PubChem CID 80538597) has the molecular formula C12H13I2NO4 and a molecular weight of 489.05 g/mol. Its IUPAC name is 4-[(2-hydroxy-3,5-diiodobenzoyl)amino]-2-methylbutanoic acid.

Molecular Properties

Compound Name4-[(2-hydroxy-3,5-diiodobenzoyl)amino]-2-methylbutanoic acid
PubChem CID80538597
Molecular FormulaC12H13I2NO4
Molecular Weight489.05 g/mol
Exact Mass488.89
IUPAC Name4-[(2-hydroxy-3,5-diiodobenzoyl)amino]-2-methylbutanoic acid
SMILESCC(CCNC(=O)c1cc(I)cc(I)c1O)C(=O)O
InChIInChI=1S/C12H13I2NO4/c1-6(12(18)19)2-3-15-11(17)8-4-7(13)5-9(14)10(8)16/h4-6,16H,2-3H2,1H3,(H,15,17)(H,18,19)
InChIKeyFDBXQTUEAWSZEL-UHFFFAOYSA-N
XLogP2.44
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.05
LogP ≤ 52.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[(2-iodobenzoyl)amino]-2-methylbutanoic acid
CID 80538349
2-methyl-4-[(2,4,5-trifluoro-3-hydroxybenzoyl)amino]butanoic acid
CID 80538589
4-[(3,5-dichloro-2-iodobenzoyl)amino]-2-methylbutanoic acid
CID 80539155
2-hydroxy-3,5-diiodo-N-(2-methylprop-2-enyl)benzamide
CID 114619036
4-[(5-bromo-2-hydroxybenzoyl)amino]-2-methylbutanoic acid
CID 107729441
4-[(5-fluoro-2-hydroxybenzoyl)amino]-2-methylbutanoic acid
CID 115298591
4-[(2-hydroxy-3,5-diiodobenzoyl)amino]-3-methoxybutanoic acid
CID 103153358
4-[(3,5-difluorobenzoyl)amino]-2-methylbutanoic acid
CID 80538601
4-[(5-chloro-2-methylbenzoyl)amino]-2-methylbutanoic acid
CID 82883346
4-[(5-fluoro-2-methylbenzoyl)amino]-2-methylbutanoic acid
CID 80538483
4-[(4-hydroxybenzoyl)amino]-2-methylbutanoic acid
CID 80539044
2-hydroxy-3,5-diiodo-N-methoxybenzamide
CID 60717158

Frequently Asked Questions

What is the IUPAC name of 4-[(2-hydroxy-3,5-diiodobenzoyl)amino]-2-methylbutanoic acid?
The IUPAC name of 4-[(2-hydroxy-3,5-diiodobenzoyl)amino]-2-methylbutanoic acid (CID 80538597) is 4-[(2-hydroxy-3,5-diiodobenzoyl)amino]-2-methylbutanoic acid.
What is the SMILES notation for 4-[(2-hydroxy-3,5-diiodobenzoyl)amino]-2-methylbutanoic acid?
The canonical SMILES for 4-[(2-hydroxy-3,5-diiodobenzoyl)amino]-2-methylbutanoic acid is CC(CCNC(=O)c1cc(I)cc(I)c1O)C(=O)O.
What is the InChIKey of 4-[(2-hydroxy-3,5-diiodobenzoyl)amino]-2-methylbutanoic acid?
The InChIKey is FDBXQTUEAWSZEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13I2NO4/c1-6(12(18)19)2-3-15-11(17)8-4-7(13)5-9(14)10(8)16/h4-6,16H,2-3H2,1H3,(H,15,17)(H,18,19).
What are the key properties of 4-[(2-hydroxy-3,5-diiodobenzoyl)amino]-2-methylbutanoic acid?
4-[(2-hydroxy-3,5-diiodobenzoyl)amino]-2-methylbutanoic acid has a molecular weight of 489.05 g/mol, XLogP of 2.44, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-hydroxy-3,5-diiodobenzoyl)amino]-2-methylbutanoic acid is sourced from PubChem (CID 80538597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).