1-iodoethyl 2-amino-3-methylbutanoate

C7H14INO2 — CID 122533786

IUPAC1-iodoethyl 2-amino-3-methylbutanoate
SMILESCC(I)OC(=O)C(N)C(C)C
InChIInChI=1S/C7H14INO2/c1-4(2)6(9)7(10)11-5(3)8/h4-6H,9H2,1-3H3
InChIKeyWZAFFUJHOGBARI-UHFFFAOYSA-N
MW271.10 g/mol
LogP1.29
Rot. Bonds3

About 1-iodoethyl 2-amino-3-methylbutanoate

1-iodoethyl 2-amino-3-methylbutanoate (PubChem CID 122533786) has the molecular formula C7H14INO2 and a molecular weight of 271.10 g/mol. Its IUPAC name is 1-iodoethyl 2-amino-3-methylbutanoate.

Molecular Properties

Compound Name1-iodoethyl 2-amino-3-methylbutanoate
PubChem CID122533786
Molecular FormulaC7H14INO2
Molecular Weight271.10 g/mol
Exact Mass271.01
IUPAC Name1-iodoethyl 2-amino-3-methylbutanoate
SMILESCC(I)OC(=O)C(N)C(C)C
InChIInChI=1S/C7H14INO2/c1-4(2)6(9)7(10)11-5(3)8/h4-6H,9H2,1-3H3
InChIKeyWZAFFUJHOGBARI-UHFFFAOYSA-N
XLogP1.29
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.10
LogP ≤ 51.29
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'}

Analyze 1-iodoethyl 2-amino-3-methylbutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-hydroxyethyl 2-amino-3-methylbutanoate
CID 87071351
iodo 2-amino-3-methylbutanoate
CID 76549706
2-[(2S)-2-amino-3-methylbutanoyl]oxypropanoic acid
CID 54208799
amino (2R)-2-amino-3-methylbutanoate
CID 135308017
iodomethyl (2S)-2-amino-3-methylbutanoate
CID 141352500
methyl 2-amino-3-methylbutanoate chloride
CID 3083912
pentan-2-yl (2R)-2-amino-3-methylbutanoate
CID 102982424
[(1S)-1-formyloxy-2-methylpropyl] (2S)-2-amino-3-methylbutanoate
CID 121405560
(1-formyloxy-2-methylpropyl) 2-amino-3-methylbutanoate
CID 121405709
[(2S)-1-methoxypropan-2-yl] 2-amino-3-methylbutanoate;hydrochloride
CID 122538818
[4-(2-amino-3-methylbutanoyl)oxy-4-methylpentan-2-yl] 2-amino-3-methylbutanoate
CID 170203157
magnesium;(2S)-2-amino-3-methylbutanoic acid;dichloride
CID 159678853

Frequently Asked Questions

What is the IUPAC name of 1-iodoethyl 2-amino-3-methylbutanoate?
The IUPAC name of 1-iodoethyl 2-amino-3-methylbutanoate (CID 122533786) is 1-iodoethyl 2-amino-3-methylbutanoate.
What is the SMILES notation for 1-iodoethyl 2-amino-3-methylbutanoate?
The canonical SMILES for 1-iodoethyl 2-amino-3-methylbutanoate is CC(I)OC(=O)C(N)C(C)C.
What is the InChIKey of 1-iodoethyl 2-amino-3-methylbutanoate?
The InChIKey is WZAFFUJHOGBARI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14INO2/c1-4(2)6(9)7(10)11-5(3)8/h4-6H,9H2,1-3H3.
What are the key properties of 1-iodoethyl 2-amino-3-methylbutanoate?
1-iodoethyl 2-amino-3-methylbutanoate has a molecular weight of 271.10 g/mol, XLogP of 1.29, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-iodoethyl 2-amino-3-methylbutanoate is sourced from PubChem (CID 122533786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).