methyl 2-[(4-iodobenzoyl)amino]-4-methylpentanoate

C14H18INO3 — CID 43404335

IUPACmethyl 2-[(4-iodobenzoyl)amino]-4-methylpentanoate
SMILESCOC(=O)C(CC(C)C)NC(=O)c1ccc(I)cc1
InChIInChI=1S/C14H18INO3/c1-9(2)8-12(14(18)19-3)16-13(17)10-4-6-11(15)7-5-10/h4-7,9,12H,8H2,1-3H3,(H,16,17)
InChIKeyLDFSZWNVTHMLID-UHFFFAOYSA-N
MW375.21 g/mol
LogP2.61
Rot. Bonds5

About methyl 2-[(4-iodobenzoyl)amino]-4-methylpentanoate

methyl 2-[(4-iodobenzoyl)amino]-4-methylpentanoate (PubChem CID 43404335) has the molecular formula C14H18INO3 and a molecular weight of 375.21 g/mol. Its IUPAC name is methyl 2-[(4-iodobenzoyl)amino]-4-methylpentanoate.

Molecular Properties

Compound Namemethyl 2-[(4-iodobenzoyl)amino]-4-methylpentanoate
PubChem CID43404335
Molecular FormulaC14H18INO3
Molecular Weight375.21 g/mol
Exact Mass375.03
IUPAC Namemethyl 2-[(4-iodobenzoyl)amino]-4-methylpentanoate
SMILESCOC(=O)C(CC(C)C)NC(=O)c1ccc(I)cc1
InChIInChI=1S/C14H18INO3/c1-9(2)8-12(14(18)19-3)16-13(17)10-4-6-11(15)7-5-10/h4-7,9,12H,8H2,1-3H3,(H,16,17)
InChIKeyLDFSZWNVTHMLID-UHFFFAOYSA-N
XLogP2.61
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.21
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[(4-methoxybenzoyl)amino]-4-methylpentanoate
CID 3376404
methyl 2-[(4-fluorobenzoyl)amino]-4-methylpentanoate
CID 2915918
methyl (2R)-2-[(3,4-dimethylbenzoyl)amino]-4-methylpentanoate
CID 798268
methyl (2S)-2-[(3,4-dimethylbenzoyl)amino]-4-methylpentanoate
CID 798267
methyl (2R)-2-[(4-acetyloxybenzoyl)amino]-4-methylpentanoate
CID 1121981
methyl (2S)-4-methyl-2-[(4-methylsulfonylbenzoyl)amino]pentanoate
CID 2532850
methyl 4-methyl-2-[[4-(methylsulfanylmethyl)benzoyl]amino]pentanoate
CID 43404300
methyl (2S)-2-[(2-iodobenzoyl)amino]-4-methylpentanoate
CID 1224241
methyl (2S)-2-[(3-aminobenzoyl)amino]-4-methylpentanoate
CID 59948585
methyl 2-[(3-aminobenzoyl)amino]-4-methylpentanoate
CID 20624047
methyl 4-methyl-2-(thiophene-3-carbonylamino)pentanoate
CID 43406132
methyl (2R)-2-[(6-chloropyridine-3-carbonyl)amino]-4-methylpentanoate
CID 51681559

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4-iodobenzoyl)amino]-4-methylpentanoate?
The IUPAC name of methyl 2-[(4-iodobenzoyl)amino]-4-methylpentanoate (CID 43404335) is methyl 2-[(4-iodobenzoyl)amino]-4-methylpentanoate.
What is the SMILES notation for methyl 2-[(4-iodobenzoyl)amino]-4-methylpentanoate?
The canonical SMILES for methyl 2-[(4-iodobenzoyl)amino]-4-methylpentanoate is COC(=O)C(CC(C)C)NC(=O)c1ccc(I)cc1.
What is the InChIKey of methyl 2-[(4-iodobenzoyl)amino]-4-methylpentanoate?
The InChIKey is LDFSZWNVTHMLID-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18INO3/c1-9(2)8-12(14(18)19-3)16-13(17)10-4-6-11(15)7-5-10/h4-7,9,12H,8H2,1-3H3,(H,16,17).
What are the key properties of methyl 2-[(4-iodobenzoyl)amino]-4-methylpentanoate?
methyl 2-[(4-iodobenzoyl)amino]-4-methylpentanoate has a molecular weight of 375.21 g/mol, XLogP of 2.61, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4-iodobenzoyl)amino]-4-methylpentanoate is sourced from PubChem (CID 43404335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).