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

C11H12FIN2O4 — CID 114144734

IUPAC3-[(4-fluoro-2-iodophenyl)carbamoylamino]-2-methoxypropanoic acid
SMILESCOC(CNC(=O)Nc1ccc(F)cc1I)C(=O)O
InChIInChI=1S/C11H12FIN2O4/c1-19-9(10(16)17)5-14-11(18)15-8-3-2-6(12)4-7(8)13/h2-4,9H,5H2,1H3,(H,16,17)(H2,14,15,18)
InChIKeySPHCWLDVTCRLGU-UHFFFAOYSA-N
MW382.13 g/mol
LogP1.65
Rot. Bonds5

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

3-[(4-fluoro-2-iodophenyl)carbamoylamino]-2-methoxypropanoic acid (PubChem CID 114144734) has the molecular formula C11H12FIN2O4 and a molecular weight of 382.13 g/mol. Its IUPAC name is 3-[(4-fluoro-2-iodophenyl)carbamoylamino]-2-methoxypropanoic acid.

Molecular Properties

Compound Name3-[(4-fluoro-2-iodophenyl)carbamoylamino]-2-methoxypropanoic acid
PubChem CID114144734
Molecular FormulaC11H12FIN2O4
Molecular Weight382.13 g/mol
Exact Mass381.98
IUPAC Name3-[(4-fluoro-2-iodophenyl)carbamoylamino]-2-methoxypropanoic acid
SMILESCOC(CNC(=O)Nc1ccc(F)cc1I)C(=O)O
InChIInChI=1S/C11H12FIN2O4/c1-19-9(10(16)17)5-14-11(18)15-8-3-2-6(12)4-7(8)13/h2-4,9H,5H2,1H3,(H,16,17)(H2,14,15,18)
InChIKeySPHCWLDVTCRLGU-UHFFFAOYSA-N
XLogP1.65
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.13
LogP ≤ 51.65
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

4-[(4-fluoro-2-iodophenyl)carbamoylamino]-2-methylbutanoic acid
CID 80541055
3-[(4-fluorophenyl)methylcarbamoylamino]-2-methoxypropanoic acid
CID 106109659
3-[(2,4-difluorobenzoyl)amino]-2-methoxypropanoic acid
CID 106107462
4-[(4-fluoro-2-iodophenyl)carbamoylamino]butanoic acid
CID 79766348
1-(4-fluoro-2-iodophenyl)-3-(2-methoxyphenyl)urea
CID 79766487
2-methoxy-3-[(4-methylsulfanylphenyl)carbamoylamino]propanoic acid
CID 114144566
1-[[(4-fluoro-2-iodophenyl)carbamoylamino]methyl]cyclopentane-1-carboxylic acid
CID 115434445
methyl 3-[(2,4-difluorophenyl)carbamoylamino]-2-hydroxypropanoate
CID 103878987
methyl 3-(4-fluoro-2-iodoanilino)-2-phenylpropanoate
CID 79759348
3-[(3,5-difluorobenzoyl)amino]-2-methoxypropanoic acid
CID 106107464
3-[[4-(difluoromethoxy)phenyl]carbamoylamino]-2-methoxypropanoic acid
CID 106109697
3-amino-N-(4-fluoro-2-iodophenyl)-2-phenylpropanamide
CID 79766780

Frequently Asked Questions

What is the IUPAC name of 3-[(4-fluoro-2-iodophenyl)carbamoylamino]-2-methoxypropanoic acid?
The IUPAC name of 3-[(4-fluoro-2-iodophenyl)carbamoylamino]-2-methoxypropanoic acid (CID 114144734) is 3-[(4-fluoro-2-iodophenyl)carbamoylamino]-2-methoxypropanoic acid.
What is the SMILES notation for 3-[(4-fluoro-2-iodophenyl)carbamoylamino]-2-methoxypropanoic acid?
The canonical SMILES for 3-[(4-fluoro-2-iodophenyl)carbamoylamino]-2-methoxypropanoic acid is COC(CNC(=O)Nc1ccc(F)cc1I)C(=O)O.
What is the InChIKey of 3-[(4-fluoro-2-iodophenyl)carbamoylamino]-2-methoxypropanoic acid?
The InChIKey is SPHCWLDVTCRLGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12FIN2O4/c1-19-9(10(16)17)5-14-11(18)15-8-3-2-6(12)4-7(8)13/h2-4,9H,5H2,1H3,(H,16,17)(H2,14,15,18).
What are the key properties of 3-[(4-fluoro-2-iodophenyl)carbamoylamino]-2-methoxypropanoic acid?
3-[(4-fluoro-2-iodophenyl)carbamoylamino]-2-methoxypropanoic acid has a molecular weight of 382.13 g/mol, XLogP of 1.65, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-fluoro-2-iodophenyl)carbamoylamino]-2-methoxypropanoic acid is sourced from PubChem (CID 114144734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).