3-[(2-iodo-4-methoxybenzoyl)-methylamino]propanoic acid

C12H14INO4 — CID 119362866

IUPAC3-[(2-iodo-4-methoxybenzoyl)-methylamino]propanoic acid
SMILESCOc1ccc(C(=O)N(C)CCC(=O)O)c(I)c1
InChIInChI=1S/C12H14INO4/c1-14(6-5-11(15)16)12(17)9-4-3-8(18-2)7-10(9)13/h3-4,7H,5-6H2,1-2H3,(H,15,16)
InChIKeyALWBNNFALMBEJI-UHFFFAOYSA-N
MW363.15 g/mol
LogP1.85
Rot. Bonds5

About 3-[(2-iodo-4-methoxybenzoyl)-methylamino]propanoic acid

3-[(2-iodo-4-methoxybenzoyl)-methylamino]propanoic acid (PubChem CID 119362866) has the molecular formula C12H14INO4 and a molecular weight of 363.15 g/mol. Its IUPAC name is 3-[(2-iodo-4-methoxybenzoyl)-methylamino]propanoic acid.

Molecular Properties

Compound Name3-[(2-iodo-4-methoxybenzoyl)-methylamino]propanoic acid
PubChem CID119362866
Molecular FormulaC12H14INO4
Molecular Weight363.15 g/mol
Exact Mass363.00
IUPAC Name3-[(2-iodo-4-methoxybenzoyl)-methylamino]propanoic acid
SMILESCOc1ccc(C(=O)N(C)CCC(=O)O)c(I)c1
InChIInChI=1S/C12H14INO4/c1-14(6-5-11(15)16)12(17)9-4-3-8(18-2)7-10(9)13/h3-4,7H,5-6H2,1-2H3,(H,15,16)
InChIKeyALWBNNFALMBEJI-UHFFFAOYSA-N
XLogP1.85
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.15
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-[(2-iodo-4-methoxybenzoyl)-methylamino]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[(4-methoxy-2-propan-2-yloxybenzoyl)-methylamino]butanoic acid
CID 120684507
N-(1-aminopropan-2-yl)-2-iodo-4-methoxy-N-methylbenzamide;hydrochloride
CID 119581718
methyl 4-[(2-hydroxy-4-methoxybenzoyl)-methylamino]butanoate
CID 60715393
2-[(2-hydroxy-4-methoxybenzoyl)-methylamino]acetic acid
CID 24711323
2-amino-5-methoxy-N-methyl-N-[3-(methylamino)-3-oxopropyl]benzamide
CID 106913718
3-bromo-1-(2-iodo-4-methoxyphenyl)propan-1-one
CID 134638047
3-[(2,4-dihydroxybenzoyl)-methylamino]propanoic acid
CID 60989735
N-[(2,4-dimethoxyphenyl)methyl]-4-fluoro-2-iodo-N-methylbenzamide
CID 39707721
N-[3-(dimethylamino)propyl]-2-hydroxy-5-methoxy-N-methylbenzamide
CID 63699177
3-[[1-(4-methoxyphenyl)-5-methylpyrazole-3-carbonyl]-methylamino]propanoic acid
CID 120524985
4-[(5-chloro-4-iodo-2-methoxybenzoyl)-methylamino]butanoic acid
CID 43360141
3-[(2-methoxy-5-methylsulfonylbenzoyl)-methylamino]propanoic acid
CID 120687388

Frequently Asked Questions

What is the IUPAC name of 3-[(2-iodo-4-methoxybenzoyl)-methylamino]propanoic acid?
The IUPAC name of 3-[(2-iodo-4-methoxybenzoyl)-methylamino]propanoic acid (CID 119362866) is 3-[(2-iodo-4-methoxybenzoyl)-methylamino]propanoic acid.
What is the SMILES notation for 3-[(2-iodo-4-methoxybenzoyl)-methylamino]propanoic acid?
The canonical SMILES for 3-[(2-iodo-4-methoxybenzoyl)-methylamino]propanoic acid is COc1ccc(C(=O)N(C)CCC(=O)O)c(I)c1.
What is the InChIKey of 3-[(2-iodo-4-methoxybenzoyl)-methylamino]propanoic acid?
The InChIKey is ALWBNNFALMBEJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14INO4/c1-14(6-5-11(15)16)12(17)9-4-3-8(18-2)7-10(9)13/h3-4,7H,5-6H2,1-2H3,(H,15,16).
What are the key properties of 3-[(2-iodo-4-methoxybenzoyl)-methylamino]propanoic acid?
3-[(2-iodo-4-methoxybenzoyl)-methylamino]propanoic acid has a molecular weight of 363.15 g/mol, XLogP of 1.85, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-iodo-4-methoxybenzoyl)-methylamino]propanoic acid is sourced from PubChem (CID 119362866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).