[3,5-dibromo-4-[3-[(1-carboxy-2-methylbutyl)carbamoyl]-4-hydroxyphenoxy]phenyl]methyl-methyl-oxophosphanium

C21H23Br2NO6P+ — CID 123956164

IUPAC[3,5-dibromo-4-[3-[(1-carboxy-2-methylbutyl)carbamoyl]-4-hydroxyphenoxy]phenyl]methyl-methyl-oxophosphanium
SMILESCCC(C)C(NC(=O)c1cc(Oc2c(Br)cc(C[P+](C)=O)cc2Br)ccc1O)C(=O)O
InChIInChI=1S/C21H22Br2NO6P/c1-4-11(2)18(21(27)28)24-20(26)14-9-13(5-6-17(14)25)30-19-15(22)7-12(8-16(19)23)10-31(3)29/h5-9,11,18H,4,10H2,1-3H3,(H2-,24,25,26,27,28)/p+1
InChIKeyGUCLZLKJFIOMMA-UHFFFAOYSA-O
MW576.20 g/mol
LogP5.90
Rot. Bonds9

About [3,5-dibromo-4-[3-[(1-carboxy-2-methylbutyl)carbamoyl]-4-hydroxyphenoxy]phenyl]methyl-methyl-oxophosphanium

[3,5-dibromo-4-[3-[(1-carboxy-2-methylbutyl)carbamoyl]-4-hydroxyphenoxy]phenyl]methyl-methyl-oxophosphanium (PubChem CID 123956164) has the molecular formula C21H23Br2NO6P+ and a molecular weight of 576.20 g/mol. Its IUPAC name is [3,5-dibromo-4-[3-[(1-carboxy-2-methylbutyl)carbamoyl]-4-hydroxyphenoxy]phenyl]methyl-methyl-oxophosphanium.

Molecular Properties

Compound Name[3,5-dibromo-4-[3-[(1-carboxy-2-methylbutyl)carbamoyl]-4-hydroxyphenoxy]phenyl]methyl-methyl-oxophosphanium
PubChem CID123956164
Molecular FormulaC21H23Br2NO6P+
Molecular Weight576.20 g/mol
Exact Mass573.96
IUPAC Name[3,5-dibromo-4-[3-[(1-carboxy-2-methylbutyl)carbamoyl]-4-hydroxyphenoxy]phenyl]methyl-methyl-oxophosphanium
SMILESCCC(C)C(NC(=O)c1cc(Oc2c(Br)cc(C[P+](C)=O)cc2Br)ccc1O)C(=O)O
InChIInChI=1S/C21H22Br2NO6P/c1-4-11(2)18(21(27)28)24-20(26)14-9-13(5-6-17(14)25)30-19-15(22)7-12(8-16(19)23)10-31(3)29/h5-9,11,18H,4,10H2,1-3H3,(H2-,24,25,26,27,28)/p+1
InChIKeyGUCLZLKJFIOMMA-UHFFFAOYSA-O
XLogP5.90
TPSA112.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.20
LogP ≤ 55.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[(2-hydroxy-5-methoxybenzoyl)amino]-3-methylpentanoic acid
CID 61174665
2-[3,5-dibromo-4-[4-hydroxy-3-(1-phenylethylcarbamoyl)phenoxy]phenyl]acetic acid
CID 67534086
[3,5-dibromo-4-[3-(4-carboxypiperidine-1-carbonyl)-4-hydroxyphenoxy]phenyl]methyl-methyl-oxophosphanium
CID 123723793
(2S)-2-[(5-fluoro-2-hydroxybenzoyl)amino]-3-methylpentanoic acid
CID 113281512
(2S,3S)-2-[(3,4-dihydroxybenzoyl)amino]-3-methylpentanoic acid
CID 107728036
[3,5-dibromo-4-[3-[[(2S)-1-ethoxy-1-oxo-3-phenylpropan-2-yl]carbamoyl]-4-hydroxyphenoxy]phenyl]methyl-methylphosphinic acid
CID 51037188
[3,5-dibromo-4-[4-hydroxy-3-[(1-oxo-1-propan-2-yloxypropan-2-yl)carbamoyl]phenoxy]phenyl]methyl-methylphosphinic acid
CID 67041851
ethyl 2-[[5-[2,6-dibromo-4-(1-hydroxy-1-phosphorosoethyl)phenoxy]-2-hydroxybenzoyl]amino]-3-methylbutanoate
CID 67041525
(2S)-2-[(2,4-dihydroxybenzoyl)amino]-3-methylpentanoic acid
CID 61174647
(2S)-2-[(2-bromo-5-fluorobenzoyl)amino]-3-methylpentanoic acid
CID 61173591
2-[(3,5-dibromobenzoyl)amino]-3-methylpentanoic acid
CID 114022455
2-[(4-hydroxy-3-methylbenzoyl)amino]-3-methylpentanoic acid
CID 107674660

Frequently Asked Questions

What is the IUPAC name of [3,5-dibromo-4-[3-[(1-carboxy-2-methylbutyl)carbamoyl]-4-hydroxyphenoxy]phenyl]methyl-methyl-oxophosphanium?
The IUPAC name of [3,5-dibromo-4-[3-[(1-carboxy-2-methylbutyl)carbamoyl]-4-hydroxyphenoxy]phenyl]methyl-methyl-oxophosphanium (CID 123956164) is [3,5-dibromo-4-[3-[(1-carboxy-2-methylbutyl)carbamoyl]-4-hydroxyphenoxy]phenyl]methyl-methyl-oxophosphanium.
What is the SMILES notation for [3,5-dibromo-4-[3-[(1-carboxy-2-methylbutyl)carbamoyl]-4-hydroxyphenoxy]phenyl]methyl-methyl-oxophosphanium?
The canonical SMILES for [3,5-dibromo-4-[3-[(1-carboxy-2-methylbutyl)carbamoyl]-4-hydroxyphenoxy]phenyl]methyl-methyl-oxophosphanium is CCC(C)C(NC(=O)c1cc(Oc2c(Br)cc(C[P+](C)=O)cc2Br)ccc1O)C(=O)O.
What is the InChIKey of [3,5-dibromo-4-[3-[(1-carboxy-2-methylbutyl)carbamoyl]-4-hydroxyphenoxy]phenyl]methyl-methyl-oxophosphanium?
The InChIKey is GUCLZLKJFIOMMA-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H22Br2NO6P/c1-4-11(2)18(21(27)28)24-20(26)14-9-13(5-6-17(14)25)30-19-15(22)7-12(8-16(19)23)10-31(3)29/h5-9,11,18H,4,10H2,1-3H3,(H2-,24,25,26,27,28)/p+1.
What are the key properties of [3,5-dibromo-4-[3-[(1-carboxy-2-methylbutyl)carbamoyl]-4-hydroxyphenoxy]phenyl]methyl-methyl-oxophosphanium?
[3,5-dibromo-4-[3-[(1-carboxy-2-methylbutyl)carbamoyl]-4-hydroxyphenoxy]phenyl]methyl-methyl-oxophosphanium has a molecular weight of 576.20 g/mol, XLogP of 5.90, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-dibromo-4-[3-[(1-carboxy-2-methylbutyl)carbamoyl]-4-hydroxyphenoxy]phenyl]methyl-methyl-oxophosphanium is sourced from PubChem (CID 123956164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).