benzyl 2-amino-4-iodobutanoate

C11H14INO2 — CID 141050594

IUPACbenzyl 2-amino-4-iodobutanoate
SMILESNC(CCI)C(=O)OCc1ccccc1
InChIInChI=1S/C11H14INO2/c12-7-6-10(13)11(14)15-8-9-4-2-1-3-5-9/h1-5,10H,6-8,13H2
InChIKeyWGUROEVXSQIEGF-UHFFFAOYSA-N
MW319.14 g/mol
LogP1.88
Rot. Bonds5

About benzyl 2-amino-4-iodobutanoate

benzyl 2-amino-4-iodobutanoate (PubChem CID 141050594) has the molecular formula C11H14INO2 and a molecular weight of 319.14 g/mol. Its IUPAC name is benzyl 2-amino-4-iodobutanoate.

Molecular Properties

Compound Namebenzyl 2-amino-4-iodobutanoate
PubChem CID141050594
Molecular FormulaC11H14INO2
Molecular Weight319.14 g/mol
Exact Mass319.01
IUPAC Namebenzyl 2-amino-4-iodobutanoate
SMILESNC(CCI)C(=O)OCc1ccccc1
InChIInChI=1S/C11H14INO2/c12-7-6-10(13)11(14)15-8-9-4-2-1-3-5-9/h1-5,10H,6-8,13H2
InChIKeyWGUROEVXSQIEGF-UHFFFAOYSA-N
XLogP1.88
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.14
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

benzyl (2R)-2-amino-3-iodopropanoate
CID 11623654
(2R)-2,5-diamino-6-oxo-6-phenylmethoxyhexanoic acid
CID 57323834
benzyl (2S)-2-amino-4-bromobutanoate
CID 67264849
benzyl 2-amino-4-bromobutanoate
CID 18467389
(4S)-4-amino-5-oxo-5-phenylmethoxypentanoic acid
CID 7009632
benzyl 2-amino-4-phenoxybutanoate
CID 174617727
(6S)-2,6-diamino-7-oxo-7-phenylmethoxyheptanoic acid
CID 70487944
benzyl 2,3-diaminopropanoate
CID 19891176
benzyl 2-amino-4-methoxybutanoate
CID 62479875
(4R)-4-amino-5-oxo-5-phenylmethoxypentanoate
CID 53249735
benzyl 2-amino-3-aminooxypropanoate;hydrochloride
CID 134125396
benzyl (2S)-2-amino-4-methylsulfonylbutanoate
CID 22869170

Frequently Asked Questions

What is the IUPAC name of benzyl 2-amino-4-iodobutanoate?
The IUPAC name of benzyl 2-amino-4-iodobutanoate (CID 141050594) is benzyl 2-amino-4-iodobutanoate.
What is the SMILES notation for benzyl 2-amino-4-iodobutanoate?
The canonical SMILES for benzyl 2-amino-4-iodobutanoate is NC(CCI)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 2-amino-4-iodobutanoate?
The InChIKey is WGUROEVXSQIEGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14INO2/c12-7-6-10(13)11(14)15-8-9-4-2-1-3-5-9/h1-5,10H,6-8,13H2.
What are the key properties of benzyl 2-amino-4-iodobutanoate?
benzyl 2-amino-4-iodobutanoate has a molecular weight of 319.14 g/mol, XLogP of 1.88, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-amino-4-iodobutanoate is sourced from PubChem (CID 141050594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).