3-[(4-iodobenzoyl)amino]-2,2-dimethylpropanoic acid

C12H14INO3 — CID 81368177

IUPAC3-[(4-iodobenzoyl)amino]-2,2-dimethylpropanoic acid
SMILESCC(C)(CNC(=O)c1ccc(I)cc1)C(=O)O
InChIInChI=1S/C12H14INO3/c1-12(2,11(16)17)7-14-10(15)8-3-5-9(13)6-4-8/h3-6H,7H2,1-2H3,(H,14,15)(H,16,17)
InChIKeyRPZXVLKWFJXEJS-UHFFFAOYSA-N
MW347.15 g/mol
LogP2.13
Rot. Bonds4

About 3-[(4-iodobenzoyl)amino]-2,2-dimethylpropanoic acid

3-[(4-iodobenzoyl)amino]-2,2-dimethylpropanoic acid (PubChem CID 81368177) has the molecular formula C12H14INO3 and a molecular weight of 347.15 g/mol. Its IUPAC name is 3-[(4-iodobenzoyl)amino]-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-[(4-iodobenzoyl)amino]-2,2-dimethylpropanoic acid
PubChem CID81368177
Molecular FormulaC12H14INO3
Molecular Weight347.15 g/mol
Exact Mass347.00
IUPAC Name3-[(4-iodobenzoyl)amino]-2,2-dimethylpropanoic acid
SMILESCC(C)(CNC(=O)c1ccc(I)cc1)C(=O)O
InChIInChI=1S/C12H14INO3/c1-12(2,11(16)17)7-14-10(15)8-3-5-9(13)6-4-8/h3-6H,7H2,1-2H3,(H,14,15)(H,16,17)
InChIKeyRPZXVLKWFJXEJS-UHFFFAOYSA-N
XLogP2.13
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.15
LogP ≤ 52.13
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

3-[(3-iodobenzoyl)amino]-2,2-dimethylpropanoic acid
CID 81368761
2,2-dimethyl-3-[(4-nitrobenzoyl)amino]propanoic acid
CID 81370083
3-[[4-(difluoromethylsulfanyl)benzoyl]amino]-2,2-dimethylpropanoic acid
CID 119249800
2,2-dimethyl-3-[(6-methylpyridine-3-carbonyl)amino]propanoic acid
CID 81367392
2,2-dimethyl-3-[(4-prop-2-enoxybenzoyl)amino]propanoic acid
CID 81367554
2,2-dimethyl-3-[(3,4,5-trifluorobenzoyl)amino]propanoic acid
CID 81369137
3-[(3-aminobenzoyl)amino]-2,2-dimethylpropanoic acid
CID 115427957
3-[(4-chloro-3-methylsulfonylbenzoyl)amino]-2,2-dimethylpropanoic acid
CID 81368933
2,2-dimethyl-3-[(5-methylfuran-3-carbonyl)amino]propanoic acid
CID 114819150
2-[[(4-iodobenzoyl)amino]methyl]-3-methylbutanoic acid
CID 65220470
6-[(4-iodobenzoyl)amino]-4,4-dimethylhexanoic acid
CID 65284317
N-(3-amino-2,2-dimethyl-3-oxopropyl)-4-hydroxybenzamide
CID 103875188

Frequently Asked Questions

What is the IUPAC name of 3-[(4-iodobenzoyl)amino]-2,2-dimethylpropanoic acid?
The IUPAC name of 3-[(4-iodobenzoyl)amino]-2,2-dimethylpropanoic acid (CID 81368177) is 3-[(4-iodobenzoyl)amino]-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-[(4-iodobenzoyl)amino]-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-[(4-iodobenzoyl)amino]-2,2-dimethylpropanoic acid is CC(C)(CNC(=O)c1ccc(I)cc1)C(=O)O.
What is the InChIKey of 3-[(4-iodobenzoyl)amino]-2,2-dimethylpropanoic acid?
The InChIKey is RPZXVLKWFJXEJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14INO3/c1-12(2,11(16)17)7-14-10(15)8-3-5-9(13)6-4-8/h3-6H,7H2,1-2H3,(H,14,15)(H,16,17).
What are the key properties of 3-[(4-iodobenzoyl)amino]-2,2-dimethylpropanoic acid?
3-[(4-iodobenzoyl)amino]-2,2-dimethylpropanoic acid has a molecular weight of 347.15 g/mol, XLogP of 2.13, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-iodobenzoyl)amino]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 81368177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).