3-hydroxy-4-[(3-hydroxy-4-iodobenzoyl)amino]-3-methylbutanoic acid

C12H14INO5 — CID 114103303

IUPAC3-hydroxy-4-[(3-hydroxy-4-iodobenzoyl)amino]-3-methylbutanoic acid
SMILESCC(O)(CNC(=O)c1ccc(I)c(O)c1)CC(=O)O
InChIInChI=1S/C12H14INO5/c1-12(19,5-10(16)17)6-14-11(18)7-2-3-8(13)9(15)4-7/h2-4,15,19H,5-6H2,1H3,(H,14,18)(H,16,17)
InChIKeyUYHFEKSBQKWKJF-UHFFFAOYSA-N
MW379.15 g/mol
LogP0.95
Rot. Bonds5

About 3-hydroxy-4-[(3-hydroxy-4-iodobenzoyl)amino]-3-methylbutanoic acid

3-hydroxy-4-[(3-hydroxy-4-iodobenzoyl)amino]-3-methylbutanoic acid (PubChem CID 114103303) has the molecular formula C12H14INO5 and a molecular weight of 379.15 g/mol. Its IUPAC name is 3-hydroxy-4-[(3-hydroxy-4-iodobenzoyl)amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name3-hydroxy-4-[(3-hydroxy-4-iodobenzoyl)amino]-3-methylbutanoic acid
PubChem CID114103303
Molecular FormulaC12H14INO5
Molecular Weight379.15 g/mol
Exact Mass378.99
IUPAC Name3-hydroxy-4-[(3-hydroxy-4-iodobenzoyl)amino]-3-methylbutanoic acid
SMILESCC(O)(CNC(=O)c1ccc(I)c(O)c1)CC(=O)O
InChIInChI=1S/C12H14INO5/c1-12(19,5-10(16)17)6-14-11(18)7-2-3-8(13)9(15)4-7/h2-4,15,19H,5-6H2,1H3,(H,14,18)(H,16,17)
InChIKeyUYHFEKSBQKWKJF-UHFFFAOYSA-N
XLogP0.95
TPSA106.86 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.15
LogP ≤ 50.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-hydroxy-3-[(3-hydroxy-4-iodobenzoyl)amino]-2-methylpropanoic acid
CID 114103306
4-[(4-fluorobenzoyl)amino]-3-hydroxy-3-methylbutanoic acid
CID 66000907
4-[(4-carbamoylbenzoyl)amino]-3-hydroxy-3-methylbutanoic acid
CID 66003486
4-[(4-bromo-3-fluorobenzoyl)amino]-3-hydroxy-3-methylbutanoic acid
CID 66001744
3-hydroxy-3-methyl-4-[(2-oxo-1H-pyridine-4-carbonyl)amino]butanoic acid
CID 114039659
4-(3H-benzimidazole-5-carbonylamino)-3-hydroxy-3-methylbutanoic acid
CID 66002921
1,1-difluoro-2-[(3-hydroxy-4-iodobenzoyl)amino]ethanesulfonic acid
CID 167388367
4-[(3,5-dimethoxybenzoyl)amino]-3-hydroxy-3-methylbutanoic acid
CID 66001318
3-hydroxy-3-methyl-4-(thiophene-3-carbonylamino)butanoic acid
CID 66000914
N-hexyl-3-hydroxy-4-iodobenzamide
CID 104627562
3-hydroxy-3-methyl-4-[(3-nitrobenzoyl)amino]butanoic acid
CID 66002927
3-hydroxy-4-iodo-N-(3-methylpentan-3-yl)benzamide
CID 104628403

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-4-[(3-hydroxy-4-iodobenzoyl)amino]-3-methylbutanoic acid?
The IUPAC name of 3-hydroxy-4-[(3-hydroxy-4-iodobenzoyl)amino]-3-methylbutanoic acid (CID 114103303) is 3-hydroxy-4-[(3-hydroxy-4-iodobenzoyl)amino]-3-methylbutanoic acid.
What is the SMILES notation for 3-hydroxy-4-[(3-hydroxy-4-iodobenzoyl)amino]-3-methylbutanoic acid?
The canonical SMILES for 3-hydroxy-4-[(3-hydroxy-4-iodobenzoyl)amino]-3-methylbutanoic acid is CC(O)(CNC(=O)c1ccc(I)c(O)c1)CC(=O)O.
What is the InChIKey of 3-hydroxy-4-[(3-hydroxy-4-iodobenzoyl)amino]-3-methylbutanoic acid?
The InChIKey is UYHFEKSBQKWKJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14INO5/c1-12(19,5-10(16)17)6-14-11(18)7-2-3-8(13)9(15)4-7/h2-4,15,19H,5-6H2,1H3,(H,14,18)(H,16,17).
What are the key properties of 3-hydroxy-4-[(3-hydroxy-4-iodobenzoyl)amino]-3-methylbutanoic acid?
3-hydroxy-4-[(3-hydroxy-4-iodobenzoyl)amino]-3-methylbutanoic acid has a molecular weight of 379.15 g/mol, XLogP of 0.95, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-4-[(3-hydroxy-4-iodobenzoyl)amino]-3-methylbutanoic acid is sourced from PubChem (CID 114103303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).