2-[[2-[4-[3-bromo-4-(2-methylpropylamino)phenoxy]-3,5-dichlorophenyl]acetyl]-(iodomethyl)amino]propanoic acid

C22H24BrCl2IN2O4 — CID 69096291

IUPAC2-[[2-[4-[3-bromo-4-(2-methylpropylamino)phenoxy]-3,5-dichlorophenyl]acetyl]-(iodomethyl)amino]propanoic acid
SMILESCC(C)CNc1ccc(Oc2c(Cl)cc(CC(=O)N(CI)C(C)C(=O)O)cc2Cl)cc1Br
InChIInChI=1S/C22H24BrCl2IN2O4/c1-12(2)10-27-19-5-4-15(9-16(19)23)32-21-17(24)6-14(7-18(21)25)8-20(29)28(11-26)13(3)22(30)31/h4-7,9,12-13,27H,8,10-11H2,1-3H3,(H,30,31)
InChIKeyUVJYUBJYRASZEI-UHFFFAOYSA-N
MW658.16 g/mol
LogP6.85
Rot. Bonds10

About 2-[[2-[4-[3-bromo-4-(2-methylpropylamino)phenoxy]-3,5-dichlorophenyl]acetyl]-(iodomethyl)amino]propanoic acid

2-[[2-[4-[3-bromo-4-(2-methylpropylamino)phenoxy]-3,5-dichlorophenyl]acetyl]-(iodomethyl)amino]propanoic acid (PubChem CID 69096291) has the molecular formula C22H24BrCl2IN2O4 and a molecular weight of 658.16 g/mol. Its IUPAC name is 2-[[2-[4-[3-bromo-4-(2-methylpropylamino)phenoxy]-3,5-dichlorophenyl]acetyl]-(iodomethyl)amino]propanoic acid.

Molecular Properties

Compound Name2-[[2-[4-[3-bromo-4-(2-methylpropylamino)phenoxy]-3,5-dichlorophenyl]acetyl]-(iodomethyl)amino]propanoic acid
PubChem CID69096291
Molecular FormulaC22H24BrCl2IN2O4
Molecular Weight658.16 g/mol
Exact Mass655.93
IUPAC Name2-[[2-[4-[3-bromo-4-(2-methylpropylamino)phenoxy]-3,5-dichlorophenyl]acetyl]-(iodomethyl)amino]propanoic acid
SMILESCC(C)CNc1ccc(Oc2c(Cl)cc(CC(=O)N(CI)C(C)C(=O)O)cc2Cl)cc1Br
InChIInChI=1S/C22H24BrCl2IN2O4/c1-12(2)10-27-19-5-4-15(9-16(19)23)32-21-17(24)6-14(7-18(21)25)8-20(29)28(11-26)13(3)22(30)31/h4-7,9,12-13,27H,8,10-11H2,1-3H3,(H,30,31)
InChIKeyUVJYUBJYRASZEI-UHFFFAOYSA-N
XLogP6.85
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.16
LogP ≤ 56.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

2-[[2-[4-[3-bromo-4-(2-methylpropanoylamino)phenoxy]-3,5-dichlorophenyl]acetyl]-(iodomethyl)amino]propanoic acid
CID 69013056
2-[[2-[4-[3-bromo-4-(2-methylpropanoylamino)phenoxy]-3,5-dichlorophenyl]acetyl]amino]propanoic acid
CID 18448802
methyl 2-[4-[3-bromo-4-[(4-fluorobenzoyl)amino]phenoxy]-3,5-dichlorophenyl]acetate
CID 139978144
[4-[3-bromo-4-(2-chloropropanoylamino)phenoxy]-3,5-dichlorophenyl] pentanoate
CID 90691170
[3,5-dichloro-4-[3-chloro-4-(2-methylpropanoylamino)phenoxy]phenyl] propanoate
CID 91003031
2-[3-chloro-4-(4-hydroxy-3-propan-2-ylphenoxy)-5-iodophenyl]acetic acid
CID 18415126
N-tert-butyl-2-[[2-(3,4-dichlorophenyl)acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide
CID 132717324
2-[(3,4-dichlorophenyl)methyl-[2-(4-methoxyphenyl)acetyl]amino]-N-methylpropanamide
CID 132663475
2-[(3,4-dichlorophenyl)methyl-[2-(3,5-dimethylphenyl)acetyl]amino]-N-(2-methylpropyl)propanamide
CID 132716625
(2S)-2-[(3-chlorophenyl)methyl-[2-(4-methoxyphenyl)acetyl]amino]-N-(2-methylpropyl)propanamide
CID 100717869
[3,5-dichloro-4-[4-(2-methylpropanoylamino)-3-nitrophenoxy]phenyl] propanoate
CID 91558705
(2R)-2-[(3,4-dichlorophenyl)methyl-[2-(4-methoxyphenyl)acetyl]amino]-N-propylpropanamide
CID 100508676

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[4-[3-bromo-4-(2-methylpropylamino)phenoxy]-3,5-dichlorophenyl]acetyl]-(iodomethyl)amino]propanoic acid?
The IUPAC name of 2-[[2-[4-[3-bromo-4-(2-methylpropylamino)phenoxy]-3,5-dichlorophenyl]acetyl]-(iodomethyl)amino]propanoic acid (CID 69096291) is 2-[[2-[4-[3-bromo-4-(2-methylpropylamino)phenoxy]-3,5-dichlorophenyl]acetyl]-(iodomethyl)amino]propanoic acid.
What is the SMILES notation for 2-[[2-[4-[3-bromo-4-(2-methylpropylamino)phenoxy]-3,5-dichlorophenyl]acetyl]-(iodomethyl)amino]propanoic acid?
The canonical SMILES for 2-[[2-[4-[3-bromo-4-(2-methylpropylamino)phenoxy]-3,5-dichlorophenyl]acetyl]-(iodomethyl)amino]propanoic acid is CC(C)CNc1ccc(Oc2c(Cl)cc(CC(=O)N(CI)C(C)C(=O)O)cc2Cl)cc1Br.
What is the InChIKey of 2-[[2-[4-[3-bromo-4-(2-methylpropylamino)phenoxy]-3,5-dichlorophenyl]acetyl]-(iodomethyl)amino]propanoic acid?
The InChIKey is UVJYUBJYRASZEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24BrCl2IN2O4/c1-12(2)10-27-19-5-4-15(9-16(19)23)32-21-17(24)6-14(7-18(21)25)8-20(29)28(11-26)13(3)22(30)31/h4-7,9,12-13,27H,8,10-11H2,1-3H3,(H,30,31).
What are the key properties of 2-[[2-[4-[3-bromo-4-(2-methylpropylamino)phenoxy]-3,5-dichlorophenyl]acetyl]-(iodomethyl)amino]propanoic acid?
2-[[2-[4-[3-bromo-4-(2-methylpropylamino)phenoxy]-3,5-dichlorophenyl]acetyl]-(iodomethyl)amino]propanoic acid has a molecular weight of 658.16 g/mol, XLogP of 6.85, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[4-[3-bromo-4-(2-methylpropylamino)phenoxy]-3,5-dichlorophenyl]acetyl]-(iodomethyl)amino]propanoic acid is sourced from PubChem (CID 69096291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).