3-[(4-chloro-2-iodophenyl)methylcarbamoyl-methylamino]propanoic acid

C12H14ClIN2O3 — CID 122012063

IUPAC3-[(4-chloro-2-iodophenyl)methylcarbamoyl-methylamino]propanoic acid
SMILESCN(CCC(=O)O)C(=O)NCc1ccc(Cl)cc1I
InChIInChI=1S/C12H14ClIN2O3/c1-16(5-4-11(17)18)12(19)15-7-8-2-3-9(13)6-10(8)14/h2-3,6H,4-5,7H2,1H3,(H,15,19)(H,17,18)
InChIKeyQHIZBLYOYUCOMR-UHFFFAOYSA-N
MW396.61 g/mol
LogP2.56
Rot. Bonds5

About 3-[(4-chloro-2-iodophenyl)methylcarbamoyl-methylamino]propanoic acid

3-[(4-chloro-2-iodophenyl)methylcarbamoyl-methylamino]propanoic acid (PubChem CID 122012063) has the molecular formula C12H14ClIN2O3 and a molecular weight of 396.61 g/mol. Its IUPAC name is 3-[(4-chloro-2-iodophenyl)methylcarbamoyl-methylamino]propanoic acid.

Molecular Properties

Compound Name3-[(4-chloro-2-iodophenyl)methylcarbamoyl-methylamino]propanoic acid
PubChem CID122012063
Molecular FormulaC12H14ClIN2O3
Molecular Weight396.61 g/mol
Exact Mass395.97
IUPAC Name3-[(4-chloro-2-iodophenyl)methylcarbamoyl-methylamino]propanoic acid
SMILESCN(CCC(=O)O)C(=O)NCc1ccc(Cl)cc1I
InChIInChI=1S/C12H14ClIN2O3/c1-16(5-4-11(17)18)12(19)15-7-8-2-3-9(13)6-10(8)14/h2-3,6H,4-5,7H2,1H3,(H,15,19)(H,17,18)
InChIKeyQHIZBLYOYUCOMR-UHFFFAOYSA-N
XLogP2.56
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.61
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-[(4-chloro-2-iodophenyl)methylcarbamoyl-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

3-[(3-chlorophenyl)methylcarbamoyl-methylamino]propanoic acid
CID 62532266
3-[[2-(dimethylamino)quinolin-4-yl]methylcarbamoyl-methylamino]propanoic acid
CID 122004546
3-[(2-bromo-4,5-difluorophenyl)methylcarbamoyl-methylamino]propanoic acid
CID 122014086
3-[(4-chloro-2-fluorophenyl)methyl-methylamino]propanoic acid
CID 115630959
3-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methylcarbamoyl-methylamino]propanoic acid
CID 122009807
3-[(2-ethoxy-4-methylphenyl)methylcarbamoyl-methylamino]propanoic acid
CID 122006121
4-[(5-chloro-2-fluorophenyl)carbamoyl-methylamino]butanoic acid
CID 43438601
3-[[2-(4-chlorophenyl)-1,3-thiazol-5-yl]methylcarbamoyl-methylamino]propanoic acid
CID 122013758
3-[[(1S)-1-(2,5-dichlorophenyl)ethyl]carbamoyl-methylamino]propanoic acid
CID 122010888
3-[methyl-[(3-propan-2-ylphenyl)methylcarbamoyl]amino]propanoic acid
CID 122010578
3-[tert-butyl-[(4-chloro-2-iodophenyl)carbamoyl]amino]propanoic acid
CID 107628042
3-[(4-chloro-2-ethylsulfanylbenzoyl)-methylamino]propanoic acid
CID 120687386

Frequently Asked Questions

What is the IUPAC name of 3-[(4-chloro-2-iodophenyl)methylcarbamoyl-methylamino]propanoic acid?
The IUPAC name of 3-[(4-chloro-2-iodophenyl)methylcarbamoyl-methylamino]propanoic acid (CID 122012063) is 3-[(4-chloro-2-iodophenyl)methylcarbamoyl-methylamino]propanoic acid.
What is the SMILES notation for 3-[(4-chloro-2-iodophenyl)methylcarbamoyl-methylamino]propanoic acid?
The canonical SMILES for 3-[(4-chloro-2-iodophenyl)methylcarbamoyl-methylamino]propanoic acid is CN(CCC(=O)O)C(=O)NCc1ccc(Cl)cc1I.
What is the InChIKey of 3-[(4-chloro-2-iodophenyl)methylcarbamoyl-methylamino]propanoic acid?
The InChIKey is QHIZBLYOYUCOMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClIN2O3/c1-16(5-4-11(17)18)12(19)15-7-8-2-3-9(13)6-10(8)14/h2-3,6H,4-5,7H2,1H3,(H,15,19)(H,17,18).
What are the key properties of 3-[(4-chloro-2-iodophenyl)methylcarbamoyl-methylamino]propanoic acid?
3-[(4-chloro-2-iodophenyl)methylcarbamoyl-methylamino]propanoic acid has a molecular weight of 396.61 g/mol, XLogP of 2.56, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chloro-2-iodophenyl)methylcarbamoyl-methylamino]propanoic acid is sourced from PubChem (CID 122012063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).