ethyl 2-[[5-[2,6-dibromo-4-(1-hydroxy-1-phosphorosoethyl)phenoxy]-2-hydroxybenzoyl]amino]-3-methylbutanoate

C22H24Br2NO7P — CID 67041525

IUPACethyl 2-[[5-[2,6-dibromo-4-(1-hydroxy-1-phosphorosoethyl)phenoxy]-2-hydroxybenzoyl]amino]-3-methylbutanoate
SMILESCCOC(=O)C(NC(=O)c1cc(Oc2c(Br)cc(C(C)(O)P=O)cc2Br)ccc1O)C(C)C
InChIInChI=1S/C22H24Br2NO7P/c1-5-31-21(28)18(11(2)3)25-20(27)14-10-13(6-7-17(14)26)32-19-15(23)8-12(9-16(19)24)22(4,29)33-30/h6-11,18,26,29H,5H2,1-4H3,(H,25,27)
InChIKeyVXLCCMJYZMXHDI-UHFFFAOYSA-N
MW605.22 g/mol
LogP5.48
Rot. Bonds9

About ethyl 2-[[5-[2,6-dibromo-4-(1-hydroxy-1-phosphorosoethyl)phenoxy]-2-hydroxybenzoyl]amino]-3-methylbutanoate

ethyl 2-[[5-[2,6-dibromo-4-(1-hydroxy-1-phosphorosoethyl)phenoxy]-2-hydroxybenzoyl]amino]-3-methylbutanoate (PubChem CID 67041525) has the molecular formula C22H24Br2NO7P and a molecular weight of 605.22 g/mol. Its IUPAC name is ethyl 2-[[5-[2,6-dibromo-4-(1-hydroxy-1-phosphorosoethyl)phenoxy]-2-hydroxybenzoyl]amino]-3-methylbutanoate.

Molecular Properties

Compound Nameethyl 2-[[5-[2,6-dibromo-4-(1-hydroxy-1-phosphorosoethyl)phenoxy]-2-hydroxybenzoyl]amino]-3-methylbutanoate
PubChem CID67041525
Molecular FormulaC22H24Br2NO7P
Molecular Weight605.22 g/mol
Exact Mass602.97
IUPAC Nameethyl 2-[[5-[2,6-dibromo-4-(1-hydroxy-1-phosphorosoethyl)phenoxy]-2-hydroxybenzoyl]amino]-3-methylbutanoate
SMILESCCOC(=O)C(NC(=O)c1cc(Oc2c(Br)cc(C(C)(O)P=O)cc2Br)ccc1O)C(C)C
InChIInChI=1S/C22H24Br2NO7P/c1-5-31-21(28)18(11(2)3)25-20(27)14-10-13(6-7-17(14)26)32-19-15(23)8-12(9-16(19)24)22(4,29)33-30/h6-11,18,26,29H,5H2,1-4H3,(H,25,27)
InChIKeyVXLCCMJYZMXHDI-UHFFFAOYSA-N
XLogP5.48
TPSA122.16 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.22
LogP ≤ 55.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze ethyl 2-[[5-[2,6-dibromo-4-(1-hydroxy-1-phosphorosoethyl)phenoxy]-2-hydroxybenzoyl]amino]-3-methylbutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[1-[3,5-dibromo-4-[3-[(1-ethoxy-4-methyl-1-oxopentan-3-yl)carbamoyl]-4-hydroxyphenoxy]phenyl]-1-hydroxyethyl]-oxophosphanium
CID 123484294
2-[[5-[2,6-dibromo-4-(1-hydroxy-1-phosphorosoethyl)phenoxy]-2-hydroxybenzoyl]-methylamino]-3-methylbutanoic acid
CID 67041650
ethyl 3-[[5-[2,6-dibromo-4-(1-hydroxy-1-phosphorosoethyl)phenoxy]-2-hydroxyphenyl]methyl]benzoate
CID 67042122
[3,5-dibromo-4-[3-[(1-carboxy-2-methylbutyl)carbamoyl]-4-hydroxyphenoxy]phenyl]methyl-methyl-oxophosphanium
CID 123956164
[3,5-dibromo-4-[3-[[(2S)-1-ethoxy-1-oxo-3-phenylpropan-2-yl]carbamoyl]-4-hydroxyphenoxy]phenyl]methyl-methylphosphinic acid
CID 51037188
2-[3,5-dibromo-4-[4-hydroxy-3-(1-phenylethylcarbamoyl)phenoxy]phenyl]acetic acid
CID 67534086
[3,5-dibromo-4-[4-hydroxy-3-[(1-oxo-1-propan-2-yloxypropan-2-yl)carbamoyl]phenoxy]phenyl]methyl-methylphosphinic acid
CID 67041851
methyl 2-[(2-hydroxy-5-methylbenzoyl)amino]-3-methylbutanoate
CID 43386291
[1-[3,5-dibromo-4-[3-[(3-carboxyphenyl)methylcarbamoyl]-4-hydroxyphenoxy]phenyl]-1-hydroxyethyl]-oxophosphanium
CID 154222109
methyl 2-[(2-bromo-5-methoxybenzoyl)amino]-3-methylbutanoate
CID 43404116
N-[3,5-dibromo-4-(4-hydroxy-3-propan-2-ylphenoxy)phenyl]propanamide
CID 127050521
N-(1-amino-1-hydroxyimino-3-methylbutan-2-yl)-2-hydroxy-5-methoxybenzamide
CID 77039292

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[5-[2,6-dibromo-4-(1-hydroxy-1-phosphorosoethyl)phenoxy]-2-hydroxybenzoyl]amino]-3-methylbutanoate?
The IUPAC name of ethyl 2-[[5-[2,6-dibromo-4-(1-hydroxy-1-phosphorosoethyl)phenoxy]-2-hydroxybenzoyl]amino]-3-methylbutanoate (CID 67041525) is ethyl 2-[[5-[2,6-dibromo-4-(1-hydroxy-1-phosphorosoethyl)phenoxy]-2-hydroxybenzoyl]amino]-3-methylbutanoate.
What is the SMILES notation for ethyl 2-[[5-[2,6-dibromo-4-(1-hydroxy-1-phosphorosoethyl)phenoxy]-2-hydroxybenzoyl]amino]-3-methylbutanoate?
The canonical SMILES for ethyl 2-[[5-[2,6-dibromo-4-(1-hydroxy-1-phosphorosoethyl)phenoxy]-2-hydroxybenzoyl]amino]-3-methylbutanoate is CCOC(=O)C(NC(=O)c1cc(Oc2c(Br)cc(C(C)(O)P=O)cc2Br)ccc1O)C(C)C.
What is the InChIKey of ethyl 2-[[5-[2,6-dibromo-4-(1-hydroxy-1-phosphorosoethyl)phenoxy]-2-hydroxybenzoyl]amino]-3-methylbutanoate?
The InChIKey is VXLCCMJYZMXHDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24Br2NO7P/c1-5-31-21(28)18(11(2)3)25-20(27)14-10-13(6-7-17(14)26)32-19-15(23)8-12(9-16(19)24)22(4,29)33-30/h6-11,18,26,29H,5H2,1-4H3,(H,25,27).
What are the key properties of ethyl 2-[[5-[2,6-dibromo-4-(1-hydroxy-1-phosphorosoethyl)phenoxy]-2-hydroxybenzoyl]amino]-3-methylbutanoate?
ethyl 2-[[5-[2,6-dibromo-4-(1-hydroxy-1-phosphorosoethyl)phenoxy]-2-hydroxybenzoyl]amino]-3-methylbutanoate has a molecular weight of 605.22 g/mol, XLogP of 5.48, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[5-[2,6-dibromo-4-(1-hydroxy-1-phosphorosoethyl)phenoxy]-2-hydroxybenzoyl]amino]-3-methylbutanoate is sourced from PubChem (CID 67041525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).