methyl 2-iodo-3-[(3-methylbenzoyl)amino]propanoate

C12H14INO3 — CID 103493403

IUPACmethyl 2-iodo-3-[(3-methylbenzoyl)amino]propanoate
SMILESCOC(=O)C(I)CNC(=O)c1cccc(C)c1
InChIInChI=1S/C12H14INO3/c1-8-4-3-5-9(6-8)11(15)14-7-10(13)12(16)17-2/h3-6,10H,7H2,1-2H3,(H,14,15)
InChIKeyRALJUTDJXVCNSF-UHFFFAOYSA-N
MW347.15 g/mol
LogP1.70
Rot. Bonds4

About methyl 2-iodo-3-[(3-methylbenzoyl)amino]propanoate

methyl 2-iodo-3-[(3-methylbenzoyl)amino]propanoate (PubChem CID 103493403) has the molecular formula C12H14INO3 and a molecular weight of 347.15 g/mol. Its IUPAC name is methyl 2-iodo-3-[(3-methylbenzoyl)amino]propanoate.

Molecular Properties

Compound Namemethyl 2-iodo-3-[(3-methylbenzoyl)amino]propanoate
PubChem CID103493403
Molecular FormulaC12H14INO3
Molecular Weight347.15 g/mol
Exact Mass347.00
IUPAC Namemethyl 2-iodo-3-[(3-methylbenzoyl)amino]propanoate
SMILESCOC(=O)C(I)CNC(=O)c1cccc(C)c1
InChIInChI=1S/C12H14INO3/c1-8-4-3-5-9(6-8)11(15)14-7-10(13)12(16)17-2/h3-6,10H,7H2,1-2H3,(H,14,15)
InChIKeyRALJUTDJXVCNSF-UHFFFAOYSA-N
XLogP1.70
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.15
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-iodo-3-[(3-methylsulfonylbenzoyl)amino]propanoate
CID 103493340
N-(2-aminopropyl)-3-methylbenzamide
CID 63733332
3-methyl-N-(2-methylpropyl)benzamide
CID 835315
N-(3-amino-2-methyl-3-sulfanylidenepropyl)-3-methylbenzamide
CID 62666890
3-methyl-N-(3-methyl-2-propan-2-ylbutyl)benzamide
CID 102915094
N-(2-bromopropyl)-3-methylbenzamide
CID 114308795
methyl 2-iodo-3-(quinoxaline-6-carbonylamino)propanoate
CID 103493378
N-[(2S)-2,3-dihydroxypropyl]-3-methylbenzamide
CID 40653428
N-(2-amino-3-ethylpentyl)-3-methylbenzamide
CID 106286438
methyl 2-iodo-3-[(2-methoxy-5-methylbenzoyl)amino]propanoate
CID 103493302
N-(2-amino-2-cyclopropylethyl)-3-methylbenzamide
CID 63765168
methyl 3-[(3-bromo-4-fluorobenzoyl)amino]-2-iodopropanoate
CID 107956905

Frequently Asked Questions

What is the IUPAC name of methyl 2-iodo-3-[(3-methylbenzoyl)amino]propanoate?
The IUPAC name of methyl 2-iodo-3-[(3-methylbenzoyl)amino]propanoate (CID 103493403) is methyl 2-iodo-3-[(3-methylbenzoyl)amino]propanoate.
What is the SMILES notation for methyl 2-iodo-3-[(3-methylbenzoyl)amino]propanoate?
The canonical SMILES for methyl 2-iodo-3-[(3-methylbenzoyl)amino]propanoate is COC(=O)C(I)CNC(=O)c1cccc(C)c1.
What is the InChIKey of methyl 2-iodo-3-[(3-methylbenzoyl)amino]propanoate?
The InChIKey is RALJUTDJXVCNSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14INO3/c1-8-4-3-5-9(6-8)11(15)14-7-10(13)12(16)17-2/h3-6,10H,7H2,1-2H3,(H,14,15).
What are the key properties of methyl 2-iodo-3-[(3-methylbenzoyl)amino]propanoate?
methyl 2-iodo-3-[(3-methylbenzoyl)amino]propanoate has a molecular weight of 347.15 g/mol, XLogP of 1.70, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-iodo-3-[(3-methylbenzoyl)amino]propanoate is sourced from PubChem (CID 103493403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).