2-[[5-[2,6-dibromo-4-(1-hydroxy-1-phosphorosoethyl)phenoxy]-2-hydroxybenzoyl]-methylamino]-3-methylbutanoic acid

C21H22Br2NO7P — CID 67041650

IUPAC2-[[5-[2,6-dibromo-4-(1-hydroxy-1-phosphorosoethyl)phenoxy]-2-hydroxybenzoyl]-methylamino]-3-methylbutanoic acid
SMILESCC(C)C(C(=O)O)N(C)C(=O)c1cc(Oc2c(Br)cc(C(C)(O)P=O)cc2Br)ccc1O
InChIInChI=1S/C21H22Br2NO7P/c1-10(2)17(20(27)28)24(4)19(26)13-9-12(5-6-16(13)25)31-18-14(22)7-11(8-15(18)23)21(3,29)32-30/h5-10,17,25,29H,1-4H3,(H,27,28)
InChIKeyUMAOSEZJKSMCHA-UHFFFAOYSA-N
MW591.19 g/mol
LogP5.35
Rot. Bonds8

About 2-[[5-[2,6-dibromo-4-(1-hydroxy-1-phosphorosoethyl)phenoxy]-2-hydroxybenzoyl]-methylamino]-3-methylbutanoic acid

2-[[5-[2,6-dibromo-4-(1-hydroxy-1-phosphorosoethyl)phenoxy]-2-hydroxybenzoyl]-methylamino]-3-methylbutanoic acid (PubChem CID 67041650) has the molecular formula C21H22Br2NO7P and a molecular weight of 591.19 g/mol. Its IUPAC name is 2-[[5-[2,6-dibromo-4-(1-hydroxy-1-phosphorosoethyl)phenoxy]-2-hydroxybenzoyl]-methylamino]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[[5-[2,6-dibromo-4-(1-hydroxy-1-phosphorosoethyl)phenoxy]-2-hydroxybenzoyl]-methylamino]-3-methylbutanoic acid
PubChem CID67041650
Molecular FormulaC21H22Br2NO7P
Molecular Weight591.19 g/mol
Exact Mass588.95
IUPAC Name2-[[5-[2,6-dibromo-4-(1-hydroxy-1-phosphorosoethyl)phenoxy]-2-hydroxybenzoyl]-methylamino]-3-methylbutanoic acid
SMILESCC(C)C(C(=O)O)N(C)C(=O)c1cc(Oc2c(Br)cc(C(C)(O)P=O)cc2Br)ccc1O
InChIInChI=1S/C21H22Br2NO7P/c1-10(2)17(20(27)28)24(4)19(26)13-9-12(5-6-16(13)25)31-18-14(22)7-11(8-15(18)23)21(3,29)32-30/h5-10,17,25,29H,1-4H3,(H,27,28)
InChIKeyUMAOSEZJKSMCHA-UHFFFAOYSA-N
XLogP5.35
TPSA124.37 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.19
LogP ≤ 55.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[[5-[2,6-dibromo-4-(1-hydroxy-1-phosphorosoethyl)phenoxy]-2-hydroxybenzoyl]amino]-3-methylbutanoate
CID 67041525
ethyl 3-[[5-[2,6-dibromo-4-(1-hydroxy-1-phosphorosoethyl)phenoxy]-2-hydroxyphenyl]methyl]benzoate
CID 67042122
[1-[3,5-dibromo-4-[3-(4-carboxypiperidine-1-carbonyl)-4-hydroxyphenoxy]phenyl]-1-hydroxyethyl]-oxophosphanium
CID 173041123
[1-[3,5-dibromo-4-[3-[(1-ethoxy-4-methyl-1-oxopentan-3-yl)carbamoyl]-4-hydroxyphenoxy]phenyl]-1-hydroxyethyl]-oxophosphanium
CID 123484294
[1-[3,5-dibromo-4-[3-[(3-carboxyphenyl)methylcarbamoyl]-4-hydroxyphenoxy]phenyl]-1-hydroxyethyl]-oxophosphanium
CID 154222109
2-[3,5-dibromo-4-[3-[butyl(phenyl)carbamoyl]-4-hydroxyphenoxy]phenyl]acetic acid
CID 91327145
3,5-dibromo-4-(4-hydroxy-3-propan-2-ylphenoxy)benzamide;2-methylpropanoic acid
CID 22255800
2-[3,5-dibromo-4-[3-[ethyl-(4-fluorophenyl)carbamoyl]-4-hydroxyphenoxy]phenyl]acetic acid
CID 67534269
3-[4-[3-[cyclobutyl(methyl)carbamoyl]-4-hydroxyphenoxy]-3,5-dimethylanilino]-2-methyl-3-oxopropanoic acid
CID 22344981
2-[(2,5-dihydroxybenzoyl)-methylamino]propanoic acid
CID 107721641
4-(4-amino-2,6-dibromophenoxy)-2-prop-1-en-2-ylphenol
CID 164913281
N-(1-bromo-2-methylpropan-2-yl)-2-hydroxy-5-methoxy-N-methylbenzamide
CID 113476640

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[2,6-dibromo-4-(1-hydroxy-1-phosphorosoethyl)phenoxy]-2-hydroxybenzoyl]-methylamino]-3-methylbutanoic acid?
The IUPAC name of 2-[[5-[2,6-dibromo-4-(1-hydroxy-1-phosphorosoethyl)phenoxy]-2-hydroxybenzoyl]-methylamino]-3-methylbutanoic acid (CID 67041650) is 2-[[5-[2,6-dibromo-4-(1-hydroxy-1-phosphorosoethyl)phenoxy]-2-hydroxybenzoyl]-methylamino]-3-methylbutanoic acid.
What is the SMILES notation for 2-[[5-[2,6-dibromo-4-(1-hydroxy-1-phosphorosoethyl)phenoxy]-2-hydroxybenzoyl]-methylamino]-3-methylbutanoic acid?
The canonical SMILES for 2-[[5-[2,6-dibromo-4-(1-hydroxy-1-phosphorosoethyl)phenoxy]-2-hydroxybenzoyl]-methylamino]-3-methylbutanoic acid is CC(C)C(C(=O)O)N(C)C(=O)c1cc(Oc2c(Br)cc(C(C)(O)P=O)cc2Br)ccc1O.
What is the InChIKey of 2-[[5-[2,6-dibromo-4-(1-hydroxy-1-phosphorosoethyl)phenoxy]-2-hydroxybenzoyl]-methylamino]-3-methylbutanoic acid?
The InChIKey is UMAOSEZJKSMCHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22Br2NO7P/c1-10(2)17(20(27)28)24(4)19(26)13-9-12(5-6-16(13)25)31-18-14(22)7-11(8-15(18)23)21(3,29)32-30/h5-10,17,25,29H,1-4H3,(H,27,28).
What are the key properties of 2-[[5-[2,6-dibromo-4-(1-hydroxy-1-phosphorosoethyl)phenoxy]-2-hydroxybenzoyl]-methylamino]-3-methylbutanoic acid?
2-[[5-[2,6-dibromo-4-(1-hydroxy-1-phosphorosoethyl)phenoxy]-2-hydroxybenzoyl]-methylamino]-3-methylbutanoic acid has a molecular weight of 591.19 g/mol, XLogP of 5.35, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[2,6-dibromo-4-(1-hydroxy-1-phosphorosoethyl)phenoxy]-2-hydroxybenzoyl]-methylamino]-3-methylbutanoic acid is sourced from PubChem (CID 67041650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).