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

C16H23I2NO3 — CID 5276847

IUPAChexyl 2-amino-3-(3,5-diiodo-4-methoxyphenyl)propanoate
SMILESCCCCCCOC(=O)C(N)Cc1cc(I)c(OC)c(I)c1
InChIInChI=1S/C16H23I2NO3/c1-3-4-5-6-7-22-16(20)14(19)10-11-8-12(17)15(21-2)13(18)9-11/h8-9,14H,3-7,10,19H2,1-2H3
InChIKeyTTXXEYOGEMJHKV-UHFFFAOYSA-N
MW531.17 g/mol
LogP3.90
Rot. Bonds9

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

hexyl 2-amino-3-(3,5-diiodo-4-methoxyphenyl)propanoate (PubChem CID 5276847) has the molecular formula C16H23I2NO3 and a molecular weight of 531.17 g/mol. Its IUPAC name is hexyl 2-amino-3-(3,5-diiodo-4-methoxyphenyl)propanoate.

Molecular Properties

Compound Namehexyl 2-amino-3-(3,5-diiodo-4-methoxyphenyl)propanoate
PubChem CID5276847
Molecular FormulaC16H23I2NO3
Molecular Weight531.17 g/mol
Exact Mass530.98
IUPAC Namehexyl 2-amino-3-(3,5-diiodo-4-methoxyphenyl)propanoate
SMILESCCCCCCOC(=O)C(N)Cc1cc(I)c(OC)c(I)c1
InChIInChI=1S/C16H23I2NO3/c1-3-4-5-6-7-22-16(20)14(19)10-11-8-12(17)15(21-2)13(18)9-11/h8-9,14H,3-7,10,19H2,1-2H3
InChIKeyTTXXEYOGEMJHKV-UHFFFAOYSA-N
XLogP3.90
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.17
LogP ≤ 53.90
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 hexyl 2-amino-3-(3,5-diiodo-4-methoxyphenyl)propanoate?
The IUPAC name of hexyl 2-amino-3-(3,5-diiodo-4-methoxyphenyl)propanoate (CID 5276847) is hexyl 2-amino-3-(3,5-diiodo-4-methoxyphenyl)propanoate.
What is the SMILES notation for hexyl 2-amino-3-(3,5-diiodo-4-methoxyphenyl)propanoate?
The canonical SMILES for hexyl 2-amino-3-(3,5-diiodo-4-methoxyphenyl)propanoate is CCCCCCOC(=O)C(N)Cc1cc(I)c(OC)c(I)c1.
What is the InChIKey of hexyl 2-amino-3-(3,5-diiodo-4-methoxyphenyl)propanoate?
The InChIKey is TTXXEYOGEMJHKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23I2NO3/c1-3-4-5-6-7-22-16(20)14(19)10-11-8-12(17)15(21-2)13(18)9-11/h8-9,14H,3-7,10,19H2,1-2H3.
What are the key properties of hexyl 2-amino-3-(3,5-diiodo-4-methoxyphenyl)propanoate?
hexyl 2-amino-3-(3,5-diiodo-4-methoxyphenyl)propanoate has a molecular weight of 531.17 g/mol, XLogP of 3.90, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for hexyl 2-amino-3-(3,5-diiodo-4-methoxyphenyl)propanoate is sourced from PubChem (CID 5276847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).