butyl 2-amino-3-(3,5-diiodo-4-methoxyphenyl)propanoate

C14H19I2NO3 — CID 5276845

IUPACbutyl 2-amino-3-(3,5-diiodo-4-methoxyphenyl)propanoate
SMILESCCCCOC(=O)C(N)Cc1cc(I)c(OC)c(I)c1
InChIInChI=1S/C14H19I2NO3/c1-3-4-5-20-14(18)12(17)8-9-6-10(15)13(19-2)11(16)7-9/h6-7,12H,3-5,8,17H2,1-2H3
InChIKeyDLTHCCGCIZVXOK-UHFFFAOYSA-N
MW503.12 g/mol
LogP3.12
Rot. Bonds7

About butyl 2-amino-3-(3,5-diiodo-4-methoxyphenyl)propanoate

butyl 2-amino-3-(3,5-diiodo-4-methoxyphenyl)propanoate (PubChem CID 5276845) has the molecular formula C14H19I2NO3 and a molecular weight of 503.12 g/mol. Its IUPAC name is butyl 2-amino-3-(3,5-diiodo-4-methoxyphenyl)propanoate.

Molecular Properties

Compound Namebutyl 2-amino-3-(3,5-diiodo-4-methoxyphenyl)propanoate
PubChem CID5276845
Molecular FormulaC14H19I2NO3
Molecular Weight503.12 g/mol
Exact Mass502.95
IUPAC Namebutyl 2-amino-3-(3,5-diiodo-4-methoxyphenyl)propanoate
SMILESCCCCOC(=O)C(N)Cc1cc(I)c(OC)c(I)c1
InChIInChI=1S/C14H19I2NO3/c1-3-4-5-20-14(18)12(17)8-9-6-10(15)13(19-2)11(16)7-9/h6-7,12H,3-5,8,17H2,1-2H3
InChIKeyDLTHCCGCIZVXOK-UHFFFAOYSA-N
XLogP3.12
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.12
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butyl 2-amino-3-(3,5-diiodo-4-methoxyphenyl)propanoate?
The IUPAC name of butyl 2-amino-3-(3,5-diiodo-4-methoxyphenyl)propanoate (CID 5276845) is butyl 2-amino-3-(3,5-diiodo-4-methoxyphenyl)propanoate.
What is the SMILES notation for butyl 2-amino-3-(3,5-diiodo-4-methoxyphenyl)propanoate?
The canonical SMILES for butyl 2-amino-3-(3,5-diiodo-4-methoxyphenyl)propanoate is CCCCOC(=O)C(N)Cc1cc(I)c(OC)c(I)c1.
What is the InChIKey of butyl 2-amino-3-(3,5-diiodo-4-methoxyphenyl)propanoate?
The InChIKey is DLTHCCGCIZVXOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19I2NO3/c1-3-4-5-20-14(18)12(17)8-9-6-10(15)13(19-2)11(16)7-9/h6-7,12H,3-5,8,17H2,1-2H3.
What are the key properties of butyl 2-amino-3-(3,5-diiodo-4-methoxyphenyl)propanoate?
butyl 2-amino-3-(3,5-diiodo-4-methoxyphenyl)propanoate has a molecular weight of 503.12 g/mol, XLogP of 3.12, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-amino-3-(3,5-diiodo-4-methoxyphenyl)propanoate is sourced from PubChem (CID 5276845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).