3-[(2-hydroxy-5-iodobenzoyl)amino]butanoic acid

C11H12INO4 — CID 107731245

IUPAC3-[(2-hydroxy-5-iodobenzoyl)amino]butanoic acid
SMILESCC(CC(=O)O)NC(=O)c1cc(I)ccc1O
InChIInChI=1S/C11H12INO4/c1-6(4-10(15)16)13-11(17)8-5-7(12)2-3-9(8)14/h2-3,5-6,14H,4H2,1H3,(H,13,17)(H,15,16)
InChIKeyWRKWVCSBMHJAQD-UHFFFAOYSA-N
MW349.12 g/mol
LogP1.59
Rot. Bonds4

About 3-[(2-hydroxy-5-iodobenzoyl)amino]butanoic acid

3-[(2-hydroxy-5-iodobenzoyl)amino]butanoic acid (PubChem CID 107731245) has the molecular formula C11H12INO4 and a molecular weight of 349.12 g/mol. Its IUPAC name is 3-[(2-hydroxy-5-iodobenzoyl)amino]butanoic acid.

Molecular Properties

Compound Name3-[(2-hydroxy-5-iodobenzoyl)amino]butanoic acid
PubChem CID107731245
Molecular FormulaC11H12INO4
Molecular Weight349.12 g/mol
Exact Mass348.98
IUPAC Name3-[(2-hydroxy-5-iodobenzoyl)amino]butanoic acid
SMILESCC(CC(=O)O)NC(=O)c1cc(I)ccc1O
InChIInChI=1S/C11H12INO4/c1-6(4-10(15)16)13-11(17)8-5-7(12)2-3-9(8)14/h2-3,5-6,14H,4H2,1H3,(H,13,17)(H,15,16)
InChIKeyWRKWVCSBMHJAQD-UHFFFAOYSA-N
XLogP1.59
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.12
LogP ≤ 51.59
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

2-hydroxy-5-iodo-N-(4-methoxybutan-2-yl)benzamide
CID 113229831
2-hydroxy-5-iodo-N-(6-methylheptan-2-yl)benzamide
CID 103600384
2-hydroxy-5-iodo-N-(4-phenylbutan-2-yl)benzamide
CID 103600369
N-(4-ethylsulfanylbutan-2-yl)-2-hydroxy-5-iodobenzamide
CID 103713644
3-[(4-iodobenzoyl)amino]butanoic acid
CID 43240598
2-hydroxy-5-iodo-N-(2-methylpropyl)benzamide
CID 103600394
2-[(2-hydroxy-5-iodobenzoyl)amino]-3-methoxypropanoic acid
CID 107731415
N-(4-amino-4-oxobutan-2-yl)-2,5-dihydroxybenzamide
CID 107723793
2-hydroxy-5-iodo-N-pent-1-yn-3-ylbenzamide
CID 103579022
2-hydroxy-5-iodo-N-(1-methylsulfanylbutan-2-yl)benzamide
CID 113351481
N-(1-amino-1-sulfanylidenebutan-2-yl)-2-hydroxy-5-iodobenzamide
CID 107731519
2-hydroxy-N-[(1S)-2-hydroxy-1-phenylethyl]-5-iodobenzamide
CID 103526856

Frequently Asked Questions

What is the IUPAC name of 3-[(2-hydroxy-5-iodobenzoyl)amino]butanoic acid?
The IUPAC name of 3-[(2-hydroxy-5-iodobenzoyl)amino]butanoic acid (CID 107731245) is 3-[(2-hydroxy-5-iodobenzoyl)amino]butanoic acid.
What is the SMILES notation for 3-[(2-hydroxy-5-iodobenzoyl)amino]butanoic acid?
The canonical SMILES for 3-[(2-hydroxy-5-iodobenzoyl)amino]butanoic acid is CC(CC(=O)O)NC(=O)c1cc(I)ccc1O.
What is the InChIKey of 3-[(2-hydroxy-5-iodobenzoyl)amino]butanoic acid?
The InChIKey is WRKWVCSBMHJAQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12INO4/c1-6(4-10(15)16)13-11(17)8-5-7(12)2-3-9(8)14/h2-3,5-6,14H,4H2,1H3,(H,13,17)(H,15,16).
What are the key properties of 3-[(2-hydroxy-5-iodobenzoyl)amino]butanoic acid?
3-[(2-hydroxy-5-iodobenzoyl)amino]butanoic acid has a molecular weight of 349.12 g/mol, XLogP of 1.59, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-hydroxy-5-iodobenzoyl)amino]butanoic acid is sourced from PubChem (CID 107731245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).