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

C22H22BrCl2IN2O5 — CID 69013056

IUPAC2-[[2-[4-[3-bromo-4-(2-methylpropanoylamino)phenoxy]-3,5-dichlorophenyl]acetyl]-(iodomethyl)amino]propanoic acid
SMILESCC(C)C(=O)Nc1ccc(Oc2c(Cl)cc(CC(=O)N(CI)C(C)C(=O)O)cc2Cl)cc1Br
InChIInChI=1S/C22H22BrCl2IN2O5/c1-11(2)21(30)27-18-5-4-14(9-15(18)23)33-20-16(24)6-13(7-17(20)25)8-19(29)28(10-26)12(3)22(31)32/h4-7,9,11-12H,8,10H2,1-3H3,(H,27,30)(H,31,32)
InChIKeyIDFGSNGFPCUFRR-UHFFFAOYSA-N
MW672.14 g/mol
LogP6.38
Rot. Bonds9

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

2-[[2-[4-[3-bromo-4-(2-methylpropanoylamino)phenoxy]-3,5-dichlorophenyl]acetyl]-(iodomethyl)amino]propanoic acid (PubChem CID 69013056) has the molecular formula C22H22BrCl2IN2O5 and a molecular weight of 672.14 g/mol. Its IUPAC name is 2-[[2-[4-[3-bromo-4-(2-methylpropanoylamino)phenoxy]-3,5-dichlorophenyl]acetyl]-(iodomethyl)amino]propanoic acid.

Molecular Properties

Compound Name2-[[2-[4-[3-bromo-4-(2-methylpropanoylamino)phenoxy]-3,5-dichlorophenyl]acetyl]-(iodomethyl)amino]propanoic acid
PubChem CID69013056
Molecular FormulaC22H22BrCl2IN2O5
Molecular Weight672.14 g/mol
Exact Mass669.91
IUPAC Name2-[[2-[4-[3-bromo-4-(2-methylpropanoylamino)phenoxy]-3,5-dichlorophenyl]acetyl]-(iodomethyl)amino]propanoic acid
SMILESCC(C)C(=O)Nc1ccc(Oc2c(Cl)cc(CC(=O)N(CI)C(C)C(=O)O)cc2Cl)cc1Br
InChIInChI=1S/C22H22BrCl2IN2O5/c1-11(2)21(30)27-18-5-4-14(9-15(18)23)33-20-16(24)6-13(7-17(20)25)8-19(29)28(10-26)12(3)22(31)32/h4-7,9,11-12H,8,10H2,1-3H3,(H,27,30)(H,31,32)
InChIKeyIDFGSNGFPCUFRR-UHFFFAOYSA-N
XLogP6.38
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.14
LogP ≤ 56.38
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-methylpropylamino)phenoxy]-3,5-dichlorophenyl]acetyl]-(iodomethyl)amino]propanoic acid
CID 69096291
2-[[2-[4-[3-bromo-4-(2-methylpropanoylamino)phenoxy]-3,5-dichlorophenyl]acetyl]amino]propanoic acid
CID 18448802
[4-[3-bromo-4-(2-chloropropanoylamino)phenoxy]-3,5-dichlorophenyl] propanoate
CID 91075323
[3,5-dichloro-4-[3-chloro-4-(2-methylpropanoylamino)phenoxy]phenyl] propanoate
CID 91003031
[4-[3-bromo-4-(2-chloropropanoylamino)phenoxy]-3,5-dichlorophenyl] pentanoate
CID 90691170
N-[2-bromo-4-(trifluoromethoxy)phenyl]-2-methylpropanamide
CID 22048751
[3,5-dichloro-4-[4-(2-methylpropanoylamino)-3-nitrophenoxy]phenyl] propanoate
CID 91558705
methyl 2-[[2-[3,5-dichloro-4-[4-(2-methylpropanoylamino)phenoxy]phenyl]acetyl]amino]acetate
CID 69423892
N-(2-bromo-4-chlorophenyl)-2-(4-methoxyphenyl)acetamide
CID 81028782
2-[(3,4-dichlorophenyl)methyl-[2-(4-methoxyphenyl)acetyl]amino]-N-methylpropanamide
CID 132663475
[3,5-dichloro-2-methyl-4-[4-(2-methylpropanoylamino)-3-phenylphenoxy]phenyl] acetate
CID 87837670
(2S)-2-[(2-bromo-4-chlorophenyl)carbamoylamino]-3-methylpentanoic acid
CID 81280954

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[4-[3-bromo-4-(2-methylpropanoylamino)phenoxy]-3,5-dichlorophenyl]acetyl]-(iodomethyl)amino]propanoic acid?
The IUPAC name of 2-[[2-[4-[3-bromo-4-(2-methylpropanoylamino)phenoxy]-3,5-dichlorophenyl]acetyl]-(iodomethyl)amino]propanoic acid (CID 69013056) is 2-[[2-[4-[3-bromo-4-(2-methylpropanoylamino)phenoxy]-3,5-dichlorophenyl]acetyl]-(iodomethyl)amino]propanoic acid.
What is the SMILES notation for 2-[[2-[4-[3-bromo-4-(2-methylpropanoylamino)phenoxy]-3,5-dichlorophenyl]acetyl]-(iodomethyl)amino]propanoic acid?
The canonical SMILES for 2-[[2-[4-[3-bromo-4-(2-methylpropanoylamino)phenoxy]-3,5-dichlorophenyl]acetyl]-(iodomethyl)amino]propanoic acid is CC(C)C(=O)Nc1ccc(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-methylpropanoylamino)phenoxy]-3,5-dichlorophenyl]acetyl]-(iodomethyl)amino]propanoic acid?
The InChIKey is IDFGSNGFPCUFRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22BrCl2IN2O5/c1-11(2)21(30)27-18-5-4-14(9-15(18)23)33-20-16(24)6-13(7-17(20)25)8-19(29)28(10-26)12(3)22(31)32/h4-7,9,11-12H,8,10H2,1-3H3,(H,27,30)(H,31,32).
What are the key properties of 2-[[2-[4-[3-bromo-4-(2-methylpropanoylamino)phenoxy]-3,5-dichlorophenyl]acetyl]-(iodomethyl)amino]propanoic acid?
2-[[2-[4-[3-bromo-4-(2-methylpropanoylamino)phenoxy]-3,5-dichlorophenyl]acetyl]-(iodomethyl)amino]propanoic acid has a molecular weight of 672.14 g/mol, XLogP of 6.38, 9 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-methylpropanoylamino)phenoxy]-3,5-dichlorophenyl]acetyl]-(iodomethyl)amino]propanoic acid is sourced from PubChem (CID 69013056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).