2-(2-iodoanilino)-3-methylbutanoic acid

C11H14INO2 — CID 103236993

IUPAC2-(2-iodoanilino)-3-methylbutanoic acid
SMILESCC(C)C(Nc1ccccc1I)C(=O)O
InChIInChI=1S/C11H14INO2/c1-7(2)10(11(14)15)13-9-6-4-3-5-8(9)12/h3-7,10,13H,1-2H3,(H,14,15)
InChIKeyLDKRDHAXHOWXEO-UHFFFAOYSA-N
MW319.14 g/mol
LogP2.81
Rot. Bonds4

About 2-(2-iodoanilino)-3-methylbutanoic acid

2-(2-iodoanilino)-3-methylbutanoic acid (PubChem CID 103236993) has the molecular formula C11H14INO2 and a molecular weight of 319.14 g/mol. Its IUPAC name is 2-(2-iodoanilino)-3-methylbutanoic acid.

Molecular Properties

Compound Name2-(2-iodoanilino)-3-methylbutanoic acid
PubChem CID103236993
Molecular FormulaC11H14INO2
Molecular Weight319.14 g/mol
Exact Mass319.01
IUPAC Name2-(2-iodoanilino)-3-methylbutanoic acid
SMILESCC(C)C(Nc1ccccc1I)C(=O)O
InChIInChI=1S/C11H14INO2/c1-7(2)10(11(14)15)13-9-6-4-3-5-8(9)12/h3-7,10,13H,1-2H3,(H,14,15)
InChIKeyLDKRDHAXHOWXEO-UHFFFAOYSA-N
XLogP2.81
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.14
LogP ≤ 52.81
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

(2S)-2-(2-methoxyanilino)-3-methylbutanoic acid
CID 15383895
(2S)-2-anilino-3-methylbutanoic acid;hydrochloride
CID 70534488
(2S,3S)-2-[[2-(2-iodoanilino)-2-oxoethyl]amino]-3-methylpentanoic acid
CID 122099851
2-(3-bromo-2-carbamoylanilino)-3-methylbutanoic acid
CID 114880109
3-methyl-2-(5,6,7,8-tetrahydronaphthalen-1-ylamino)butanoic acid
CID 103232448
2-(cinnolin-4-ylamino)-3-methylbutanoic acid
CID 63587102
2-[(2-iodophenyl)carbamoyl-methylamino]propanoic acid
CID 62637000
N,N-diethyl-2-(2-iodoanilino)propanamide
CID 43113743
(2S)-2-(2,5-dimethylanilino)-3-methylbutanoic acid
CID 15383893
2-(4-iodo-2-nitroanilino)-3-methylbutanoic acid
CID 66064266
4-(2-iodoanilino)-4-oxo-2-(1-phenylethyl)butanoic acid
CID 3128931
(2R)-4-(2-iodoanilino)-4-oxo-2-[(1S)-1-phenylethyl]butanoic acid
CID 1117855

Frequently Asked Questions

What is the IUPAC name of 2-(2-iodoanilino)-3-methylbutanoic acid?
The IUPAC name of 2-(2-iodoanilino)-3-methylbutanoic acid (CID 103236993) is 2-(2-iodoanilino)-3-methylbutanoic acid.
What is the SMILES notation for 2-(2-iodoanilino)-3-methylbutanoic acid?
The canonical SMILES for 2-(2-iodoanilino)-3-methylbutanoic acid is CC(C)C(Nc1ccccc1I)C(=O)O.
What is the InChIKey of 2-(2-iodoanilino)-3-methylbutanoic acid?
The InChIKey is LDKRDHAXHOWXEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14INO2/c1-7(2)10(11(14)15)13-9-6-4-3-5-8(9)12/h3-7,10,13H,1-2H3,(H,14,15).
What are the key properties of 2-(2-iodoanilino)-3-methylbutanoic acid?
2-(2-iodoanilino)-3-methylbutanoic acid has a molecular weight of 319.14 g/mol, XLogP of 2.81, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-iodoanilino)-3-methylbutanoic acid is sourced from PubChem (CID 103236993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).