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

C12H13I2NO5 — CID 103153358

IUPAC4-[(2-hydroxy-3,5-diiodobenzoyl)amino]-3-methoxybutanoic acid
SMILESCOC(CNC(=O)c1cc(I)cc(I)c1O)CC(=O)O
InChIInChI=1S/C12H13I2NO5/c1-20-7(4-10(16)17)5-15-12(19)8-2-6(13)3-9(14)11(8)18/h2-3,7,18H,4-5H2,1H3,(H,15,19)(H,16,17)
InChIKeyXXBAHCVSVLECOL-UHFFFAOYSA-N
MW505.05 g/mol
LogP1.82
Rot. Bonds6

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

4-[(2-hydroxy-3,5-diiodobenzoyl)amino]-3-methoxybutanoic acid (PubChem CID 103153358) has the molecular formula C12H13I2NO5 and a molecular weight of 505.05 g/mol. Its IUPAC name is 4-[(2-hydroxy-3,5-diiodobenzoyl)amino]-3-methoxybutanoic acid.

Molecular Properties

Compound Name4-[(2-hydroxy-3,5-diiodobenzoyl)amino]-3-methoxybutanoic acid
PubChem CID103153358
Molecular FormulaC12H13I2NO5
Molecular Weight505.05 g/mol
Exact Mass504.89
IUPAC Name4-[(2-hydroxy-3,5-diiodobenzoyl)amino]-3-methoxybutanoic acid
SMILESCOC(CNC(=O)c1cc(I)cc(I)c1O)CC(=O)O
InChIInChI=1S/C12H13I2NO5/c1-20-7(4-10(16)17)5-15-12(19)8-2-6(13)3-9(14)11(8)18/h2-3,7,18H,4-5H2,1H3,(H,15,19)(H,16,17)
InChIKeyXXBAHCVSVLECOL-UHFFFAOYSA-N
XLogP1.82
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.05
LogP ≤ 51.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[(5-bromo-2-iodobenzoyl)amino]-3-methoxybutanoic acid
CID 103153091
4-[(5-chloro-4-iodo-2-methoxybenzoyl)amino]-3-methoxybutanoic acid
CID 103153008
2-hydroxy-3,5-diiodo-N-methoxybenzamide
CID 60717158
4-[(2-hydroxy-3,5-diiodobenzoyl)amino]-2-methylbutanoic acid
CID 80538597
4-[(2-bromobenzoyl)amino]-3-methoxybutanoic acid
CID 103153060
3-methoxy-4-(naphthalene-1-carbonylamino)butanoic acid
CID 103153230
4-[(2-bromo-4-chlorobenzoyl)amino]-3-methoxybutanoic acid
CID 114024394
2-hydroxy-3,5-diiodo-N-(2-methylprop-2-enyl)benzamide
CID 114619036
3-methoxy-4-[(2,4,6-trifluorobenzoyl)amino]butanoic acid
CID 103153081
methyl 2-hydroxy-3,5-diiodobenzoate
CID 3695482
3-methoxy-4-[(3-methylfuran-2-carbonyl)amino]butanoic acid
CID 103152988
N-ethoxy-2-hydroxy-3,5-diiodobenzamide
CID 60717182

Frequently Asked Questions

What is the IUPAC name of 4-[(2-hydroxy-3,5-diiodobenzoyl)amino]-3-methoxybutanoic acid?
The IUPAC name of 4-[(2-hydroxy-3,5-diiodobenzoyl)amino]-3-methoxybutanoic acid (CID 103153358) is 4-[(2-hydroxy-3,5-diiodobenzoyl)amino]-3-methoxybutanoic acid.
What is the SMILES notation for 4-[(2-hydroxy-3,5-diiodobenzoyl)amino]-3-methoxybutanoic acid?
The canonical SMILES for 4-[(2-hydroxy-3,5-diiodobenzoyl)amino]-3-methoxybutanoic acid is COC(CNC(=O)c1cc(I)cc(I)c1O)CC(=O)O.
What is the InChIKey of 4-[(2-hydroxy-3,5-diiodobenzoyl)amino]-3-methoxybutanoic acid?
The InChIKey is XXBAHCVSVLECOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13I2NO5/c1-20-7(4-10(16)17)5-15-12(19)8-2-6(13)3-9(14)11(8)18/h2-3,7,18H,4-5H2,1H3,(H,15,19)(H,16,17).
What are the key properties of 4-[(2-hydroxy-3,5-diiodobenzoyl)amino]-3-methoxybutanoic acid?
4-[(2-hydroxy-3,5-diiodobenzoyl)amino]-3-methoxybutanoic acid has a molecular weight of 505.05 g/mol, XLogP of 1.82, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-hydroxy-3,5-diiodobenzoyl)amino]-3-methoxybutanoic acid is sourced from PubChem (CID 103153358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).