4-[(4-fluoro-2-iodophenyl)carbamoylamino]-2-methylbutanoic acid

C12H14FIN2O3 — CID 80541055

IUPAC4-[(4-fluoro-2-iodophenyl)carbamoylamino]-2-methylbutanoic acid
SMILESCC(CCNC(=O)Nc1ccc(F)cc1I)C(=O)O
InChIInChI=1S/C12H14FIN2O3/c1-7(11(17)18)4-5-15-12(19)16-10-3-2-8(13)6-9(10)14/h2-3,6-7H,4-5H2,1H3,(H,17,18)(H2,15,16,19)
InChIKeyWJWRHHSNQNREAS-UHFFFAOYSA-N
MW380.16 g/mol
LogP2.66
Rot. Bonds5

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

4-[(4-fluoro-2-iodophenyl)carbamoylamino]-2-methylbutanoic acid (PubChem CID 80541055) has the molecular formula C12H14FIN2O3 and a molecular weight of 380.16 g/mol. Its IUPAC name is 4-[(4-fluoro-2-iodophenyl)carbamoylamino]-2-methylbutanoic acid.

Molecular Properties

Compound Name4-[(4-fluoro-2-iodophenyl)carbamoylamino]-2-methylbutanoic acid
PubChem CID80541055
Molecular FormulaC12H14FIN2O3
Molecular Weight380.16 g/mol
Exact Mass380.00
IUPAC Name4-[(4-fluoro-2-iodophenyl)carbamoylamino]-2-methylbutanoic acid
SMILESCC(CCNC(=O)Nc1ccc(F)cc1I)C(=O)O
InChIInChI=1S/C12H14FIN2O3/c1-7(11(17)18)4-5-15-12(19)16-10-3-2-8(13)6-9(10)14/h2-3,6-7H,4-5H2,1H3,(H,17,18)(H2,15,16,19)
InChIKeyWJWRHHSNQNREAS-UHFFFAOYSA-N
XLogP2.66
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.16
LogP ≤ 52.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[(4-fluoro-2-iodophenyl)carbamoylamino]butanoic acid
CID 79766348
3-[(4-fluoro-2-iodophenyl)carbamoylamino]-2-methoxypropanoic acid
CID 114144734
5-[(2-cyano-4-fluorophenyl)carbamoylamino]-2-methylpentanoic acid
CID 104686878
4-[(3-iodo-2-methylphenyl)carbamoylamino]-2-methylbutanoic acid
CID 114257694
5-[(2-bromo-5-fluorophenyl)carbamoylamino]-2-methylpentanoic acid
CID 107628919
3-[(5-fluoro-2-methylphenyl)carbamoylamino]-2-methylpropanoic acid
CID 62671152
4-[(5-fluoro-2-methylbenzoyl)amino]-2-methylbutanoic acid
CID 80538483
1-(2,5-difluorophenyl)-3-(3-hydroxybutyl)urea
CID 111336755
2-[(4-fluoro-2-iodophenyl)carbamoyl-propan-2-ylamino]acetic acid
CID 79766999
N-(4-fluoro-2-iodophenyl)-3-(methylamino)propanamide
CID 79766038
4-[(5-fluoro-2-hydroxybenzoyl)amino]-2-methylbutanoic acid
CID 115298591
2-amino-N-(4-fluoro-2-iodophenyl)pentanamide
CID 79766616

Frequently Asked Questions

What is the IUPAC name of 4-[(4-fluoro-2-iodophenyl)carbamoylamino]-2-methylbutanoic acid?
The IUPAC name of 4-[(4-fluoro-2-iodophenyl)carbamoylamino]-2-methylbutanoic acid (CID 80541055) is 4-[(4-fluoro-2-iodophenyl)carbamoylamino]-2-methylbutanoic acid.
What is the SMILES notation for 4-[(4-fluoro-2-iodophenyl)carbamoylamino]-2-methylbutanoic acid?
The canonical SMILES for 4-[(4-fluoro-2-iodophenyl)carbamoylamino]-2-methylbutanoic acid is CC(CCNC(=O)Nc1ccc(F)cc1I)C(=O)O.
What is the InChIKey of 4-[(4-fluoro-2-iodophenyl)carbamoylamino]-2-methylbutanoic acid?
The InChIKey is WJWRHHSNQNREAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FIN2O3/c1-7(11(17)18)4-5-15-12(19)16-10-3-2-8(13)6-9(10)14/h2-3,6-7H,4-5H2,1H3,(H,17,18)(H2,15,16,19).
What are the key properties of 4-[(4-fluoro-2-iodophenyl)carbamoylamino]-2-methylbutanoic acid?
4-[(4-fluoro-2-iodophenyl)carbamoylamino]-2-methylbutanoic acid has a molecular weight of 380.16 g/mol, XLogP of 2.66, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-fluoro-2-iodophenyl)carbamoylamino]-2-methylbutanoic acid is sourced from PubChem (CID 80541055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).