2-[(4-iodophenyl)carbamoylamino]-3-methoxypropanoic acid

C11H13IN2O4 — CID 81085093

IUPAC2-[(4-iodophenyl)carbamoylamino]-3-methoxypropanoic acid
SMILESCOCC(NC(=O)Nc1ccc(I)cc1)C(=O)O
InChIInChI=1S/C11H13IN2O4/c1-18-6-9(10(15)16)14-11(17)13-8-4-2-7(12)3-5-8/h2-5,9H,6H2,1H3,(H,15,16)(H2,13,14,17)
InChIKeyHANMCGRGMMZOCG-UHFFFAOYSA-N
MW364.14 g/mol
LogP1.51
Rot. Bonds5

About 2-[(4-iodophenyl)carbamoylamino]-3-methoxypropanoic acid

2-[(4-iodophenyl)carbamoylamino]-3-methoxypropanoic acid (PubChem CID 81085093) has the molecular formula C11H13IN2O4 and a molecular weight of 364.14 g/mol. Its IUPAC name is 2-[(4-iodophenyl)carbamoylamino]-3-methoxypropanoic acid.

Molecular Properties

Compound Name2-[(4-iodophenyl)carbamoylamino]-3-methoxypropanoic acid
PubChem CID81085093
Molecular FormulaC11H13IN2O4
Molecular Weight364.14 g/mol
Exact Mass363.99
IUPAC Name2-[(4-iodophenyl)carbamoylamino]-3-methoxypropanoic acid
SMILESCOCC(NC(=O)Nc1ccc(I)cc1)C(=O)O
InChIInChI=1S/C11H13IN2O4/c1-18-6-9(10(15)16)14-11(17)13-8-4-2-7(12)3-5-8/h2-5,9H,6H2,1H3,(H,15,16)(H2,13,14,17)
InChIKeyHANMCGRGMMZOCG-UHFFFAOYSA-N
XLogP1.51
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.14
LogP ≤ 51.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[(4-iodophenyl)carbamoylamino]-4-methylpentanoic acid
CID 61184112
2-[(3,4-dichlorophenyl)carbamoylamino]-3-methoxypropanoic acid
CID 81076508
2-[(4-bromo-3-methylphenyl)carbamoylamino]-3-methoxypropanoic acid
CID 81084105
(2S)-2-[(4-iodophenyl)carbamoylamino]-3-phenylpropanoic acid
CID 90386865
2-(2,3-dihydro-1H-inden-5-ylcarbamoylamino)-3-methoxypropanoic acid
CID 81085583
2-[(3-fluorophenyl)carbamoylamino]-3-methoxypropanoic acid
CID 81077248
2-[(3-ethylphenyl)carbamoylamino]-3-methoxypropanoic acid
CID 81086104
2-amino-N-(4-iodophenyl)-3-methoxypropanamide;hydrochloride
CID 120984756
(2S)-2-[(4-iodophenyl)carbamoylamino]-3-methylpentanoic acid
CID 61184651
3-methoxy-2-[(4-methyl-3-nitrophenyl)carbamoylamino]propanoic acid
CID 81085695
2-[(2-fluorophenyl)carbamoylamino]-3-methoxypropanoic acid
CID 81076673
2-[(2-aminophenyl)carbamoylamino]-3-methoxypropanoic acid
CID 81084615

Frequently Asked Questions

What is the IUPAC name of 2-[(4-iodophenyl)carbamoylamino]-3-methoxypropanoic acid?
The IUPAC name of 2-[(4-iodophenyl)carbamoylamino]-3-methoxypropanoic acid (CID 81085093) is 2-[(4-iodophenyl)carbamoylamino]-3-methoxypropanoic acid.
What is the SMILES notation for 2-[(4-iodophenyl)carbamoylamino]-3-methoxypropanoic acid?
The canonical SMILES for 2-[(4-iodophenyl)carbamoylamino]-3-methoxypropanoic acid is COCC(NC(=O)Nc1ccc(I)cc1)C(=O)O.
What is the InChIKey of 2-[(4-iodophenyl)carbamoylamino]-3-methoxypropanoic acid?
The InChIKey is HANMCGRGMMZOCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13IN2O4/c1-18-6-9(10(15)16)14-11(17)13-8-4-2-7(12)3-5-8/h2-5,9H,6H2,1H3,(H,15,16)(H2,13,14,17).
What are the key properties of 2-[(4-iodophenyl)carbamoylamino]-3-methoxypropanoic acid?
2-[(4-iodophenyl)carbamoylamino]-3-methoxypropanoic acid has a molecular weight of 364.14 g/mol, XLogP of 1.51, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-iodophenyl)carbamoylamino]-3-methoxypropanoic acid is sourced from PubChem (CID 81085093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).