methyl 4-[methyl-(2,3,5-triiodobenzoyl)amino]butanoate

C13H14I3NO3 — CID 63408722

IUPACmethyl 4-[methyl-(2,3,5-triiodobenzoyl)amino]butanoate
SMILESCOC(=O)CCCN(C)C(=O)c1cc(I)cc(I)c1I
InChIInChI=1S/C13H14I3NO3/c1-17(5-3-4-11(18)20-2)13(19)9-6-8(14)7-10(15)12(9)16/h6-7H,3-5H2,1-2H3
InChIKeyWIAYKTCFMCMIAT-UHFFFAOYSA-N
MW612.97 g/mol
LogP3.53
Rot. Bonds5

About methyl 4-[methyl-(2,3,5-triiodobenzoyl)amino]butanoate

methyl 4-[methyl-(2,3,5-triiodobenzoyl)amino]butanoate (PubChem CID 63408722) has the molecular formula C13H14I3NO3 and a molecular weight of 612.97 g/mol. Its IUPAC name is methyl 4-[methyl-(2,3,5-triiodobenzoyl)amino]butanoate.

Molecular Properties

Compound Namemethyl 4-[methyl-(2,3,5-triiodobenzoyl)amino]butanoate
PubChem CID63408722
Molecular FormulaC13H14I3NO3
Molecular Weight612.97 g/mol
Exact Mass612.81
IUPAC Namemethyl 4-[methyl-(2,3,5-triiodobenzoyl)amino]butanoate
SMILESCOC(=O)CCCN(C)C(=O)c1cc(I)cc(I)c1I
InChIInChI=1S/C13H14I3NO3/c1-17(5-3-4-11(18)20-2)13(19)9-6-8(14)7-10(15)12(9)16/h6-7H,3-5H2,1-2H3
InChIKeyWIAYKTCFMCMIAT-UHFFFAOYSA-N
XLogP3.53
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500612.97
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

methyl 4-[(5-amino-2-methylbenzoyl)-methylamino]butanoate
CID 61290799
methyl 4-[(5-amino-2,4-dimethylbenzoyl)-methylamino]butanoate
CID 102705214
methyl 4-[(2-hydroxy-4-methoxybenzoyl)-methylamino]butanoate
CID 60715393
methyl 4-[(4-chloro-2-methylbenzoyl)-methylamino]butanoate
CID 103777319
methyl 4-[(2-bromo-5-methylthiophene-3-carbonyl)-methylamino]butanoate
CID 75426660
methyl 4-[[3-(dimethylamino)benzoyl]-methylamino]butanoate
CID 60714423
methyl 4-[(2,3-dimethylbenzoyl)-methylamino]butanoate
CID 54943241
methyl 4-[(4-amino-2-chlorobenzoyl)-methylamino]butanoate
CID 61109630
methyl 4-[(2-bromo-5-chlorobenzoyl)-methylamino]butanoate
CID 78850133
methyl 4-[methyl-(2-methyl-5-methylsulfanylbenzoyl)amino]butanoate
CID 60724326
2,3,5-triiodo-N-[2-(methanesulfonamido)-2-oxoethyl]-N-methylbenzamide
CID 153287417
methyl 4-[(4,5-dimethylthiophene-2-carbonyl)-methylamino]butanoate
CID 54940815

Frequently Asked Questions

What is the IUPAC name of methyl 4-[methyl-(2,3,5-triiodobenzoyl)amino]butanoate?
The IUPAC name of methyl 4-[methyl-(2,3,5-triiodobenzoyl)amino]butanoate (CID 63408722) is methyl 4-[methyl-(2,3,5-triiodobenzoyl)amino]butanoate.
What is the SMILES notation for methyl 4-[methyl-(2,3,5-triiodobenzoyl)amino]butanoate?
The canonical SMILES for methyl 4-[methyl-(2,3,5-triiodobenzoyl)amino]butanoate is COC(=O)CCCN(C)C(=O)c1cc(I)cc(I)c1I.
What is the InChIKey of methyl 4-[methyl-(2,3,5-triiodobenzoyl)amino]butanoate?
The InChIKey is WIAYKTCFMCMIAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14I3NO3/c1-17(5-3-4-11(18)20-2)13(19)9-6-8(14)7-10(15)12(9)16/h6-7H,3-5H2,1-2H3.
What are the key properties of methyl 4-[methyl-(2,3,5-triiodobenzoyl)amino]butanoate?
methyl 4-[methyl-(2,3,5-triiodobenzoyl)amino]butanoate has a molecular weight of 612.97 g/mol, XLogP of 3.53, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[methyl-(2,3,5-triiodobenzoyl)amino]butanoate is sourced from PubChem (CID 63408722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).