benzyl 5-[(2-iodoacetyl)amino]pentanoate

C14H18INO3 — CID 71372039

IUPACbenzyl 5-[(2-iodoacetyl)amino]pentanoate
SMILESO=C(CI)NCCCCC(=O)OCc1ccccc1
InChIInChI=1S/C14H18INO3/c15-10-13(17)16-9-5-4-8-14(18)19-11-12-6-2-1-3-7-12/h1-3,6-7H,4-5,8-11H2,(H,16,17)
InChIKeyWLZBODOZMZNGRU-UHFFFAOYSA-N
MW375.21 g/mol
LogP2.45
Rot. Bonds8

About benzyl 5-[(2-iodoacetyl)amino]pentanoate

benzyl 5-[(2-iodoacetyl)amino]pentanoate (PubChem CID 71372039) has the molecular formula C14H18INO3 and a molecular weight of 375.21 g/mol. Its IUPAC name is benzyl 5-[(2-iodoacetyl)amino]pentanoate.

Molecular Properties

Compound Namebenzyl 5-[(2-iodoacetyl)amino]pentanoate
PubChem CID71372039
Molecular FormulaC14H18INO3
Molecular Weight375.21 g/mol
Exact Mass375.03
IUPAC Namebenzyl 5-[(2-iodoacetyl)amino]pentanoate
SMILESO=C(CI)NCCCCC(=O)OCc1ccccc1
InChIInChI=1S/C14H18INO3/c15-10-13(17)16-9-5-4-8-14(18)19-11-12-6-2-1-3-7-12/h1-3,6-7H,4-5,8-11H2,(H,16,17)
InChIKeyWLZBODOZMZNGRU-UHFFFAOYSA-N
XLogP2.45
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.21
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzyl 5-[(2-iodoacetyl)amino]pentanoate?
The IUPAC name of benzyl 5-[(2-iodoacetyl)amino]pentanoate (CID 71372039) is benzyl 5-[(2-iodoacetyl)amino]pentanoate.
What is the SMILES notation for benzyl 5-[(2-iodoacetyl)amino]pentanoate?
The canonical SMILES for benzyl 5-[(2-iodoacetyl)amino]pentanoate is O=C(CI)NCCCCC(=O)OCc1ccccc1.
What is the InChIKey of benzyl 5-[(2-iodoacetyl)amino]pentanoate?
The InChIKey is WLZBODOZMZNGRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18INO3/c15-10-13(17)16-9-5-4-8-14(18)19-11-12-6-2-1-3-7-12/h1-3,6-7H,4-5,8-11H2,(H,16,17).
What are the key properties of benzyl 5-[(2-iodoacetyl)amino]pentanoate?
benzyl 5-[(2-iodoacetyl)amino]pentanoate has a molecular weight of 375.21 g/mol, XLogP of 2.45, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 5-[(2-iodoacetyl)amino]pentanoate is sourced from PubChem (CID 71372039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).