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

C15H21I2NO3 — CID 5276846

IUPACpentyl 2-amino-3-(3,5-diiodo-4-methoxyphenyl)propanoate
SMILESCCCCCOC(=O)C(N)Cc1cc(I)c(OC)c(I)c1
InChIInChI=1S/C15H21I2NO3/c1-3-4-5-6-21-15(19)13(18)9-10-7-11(16)14(20-2)12(17)8-10/h7-8,13H,3-6,9,18H2,1-2H3
InChIKeyLFSBCCKGQZQPHB-UHFFFAOYSA-N
MW517.15 g/mol
LogP3.51
Rot. Bonds8

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

pentyl 2-amino-3-(3,5-diiodo-4-methoxyphenyl)propanoate (PubChem CID 5276846) has the molecular formula C15H21I2NO3 and a molecular weight of 517.15 g/mol. Its IUPAC name is pentyl 2-amino-3-(3,5-diiodo-4-methoxyphenyl)propanoate.

Molecular Properties

Compound Namepentyl 2-amino-3-(3,5-diiodo-4-methoxyphenyl)propanoate
PubChem CID5276846
Molecular FormulaC15H21I2NO3
Molecular Weight517.15 g/mol
Exact Mass516.96
IUPAC Namepentyl 2-amino-3-(3,5-diiodo-4-methoxyphenyl)propanoate
SMILESCCCCCOC(=O)C(N)Cc1cc(I)c(OC)c(I)c1
InChIInChI=1S/C15H21I2NO3/c1-3-4-5-6-21-15(19)13(18)9-10-7-11(16)14(20-2)12(17)8-10/h7-8,13H,3-6,9,18H2,1-2H3
InChIKeyLFSBCCKGQZQPHB-UHFFFAOYSA-N
XLogP3.51
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.15
LogP ≤ 53.51
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 pentyl 2-amino-3-(3,5-diiodo-4-methoxyphenyl)propanoate?
The IUPAC name of pentyl 2-amino-3-(3,5-diiodo-4-methoxyphenyl)propanoate (CID 5276846) is pentyl 2-amino-3-(3,5-diiodo-4-methoxyphenyl)propanoate.
What is the SMILES notation for pentyl 2-amino-3-(3,5-diiodo-4-methoxyphenyl)propanoate?
The canonical SMILES for pentyl 2-amino-3-(3,5-diiodo-4-methoxyphenyl)propanoate is CCCCCOC(=O)C(N)Cc1cc(I)c(OC)c(I)c1.
What is the InChIKey of pentyl 2-amino-3-(3,5-diiodo-4-methoxyphenyl)propanoate?
The InChIKey is LFSBCCKGQZQPHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21I2NO3/c1-3-4-5-6-21-15(19)13(18)9-10-7-11(16)14(20-2)12(17)8-10/h7-8,13H,3-6,9,18H2,1-2H3.
What are the key properties of pentyl 2-amino-3-(3,5-diiodo-4-methoxyphenyl)propanoate?
pentyl 2-amino-3-(3,5-diiodo-4-methoxyphenyl)propanoate has a molecular weight of 517.15 g/mol, XLogP of 3.51, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for pentyl 2-amino-3-(3,5-diiodo-4-methoxyphenyl)propanoate is sourced from PubChem (CID 5276846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).