[3,5-dibromo-4-[3-[[(2S)-1-ethoxy-1-oxo-3-phenylpropan-2-yl]carbamoyl]-4-hydroxyphenoxy]phenyl]methyl-methylphosphinic acid

C26H26Br2NO7P — CID 51037188

IUPAC[3,5-dibromo-4-[3-[[(2S)-1-ethoxy-1-oxo-3-phenylpropan-2-yl]carbamoyl]-4-hydroxyphenoxy]phenyl]methyl-methylphosphinic acid
SMILESCCOC(=O)[C@H](Cc1ccccc1)NC(=O)c1cc(Oc2c(Br)cc(CP(C)(=O)O)cc2Br)ccc1O
InChIInChI=1S/C26H26Br2NO7P/c1-3-35-26(32)22(13-16-7-5-4-6-8-16)29-25(31)19-14-18(9-10-23(19)30)36-24-20(27)11-17(12-21(24)28)15-37(2,33)34/h4-12,14,22,30H,3,13,15H2,1-2H3,(H,29,31)(H,33,34)/t22-/m0/s1
InChIKeyHSLDQJVCFFZILM-QFIPXVFZSA-N
MW655.28 g/mol
LogP6.01
Rot. Bonds10

About [3,5-dibromo-4-[3-[[(2S)-1-ethoxy-1-oxo-3-phenylpropan-2-yl]carbamoyl]-4-hydroxyphenoxy]phenyl]methyl-methylphosphinic acid

[3,5-dibromo-4-[3-[[(2S)-1-ethoxy-1-oxo-3-phenylpropan-2-yl]carbamoyl]-4-hydroxyphenoxy]phenyl]methyl-methylphosphinic acid (PubChem CID 51037188) has the molecular formula C26H26Br2NO7P and a molecular weight of 655.28 g/mol. Its IUPAC name is [3,5-dibromo-4-[3-[[(2S)-1-ethoxy-1-oxo-3-phenylpropan-2-yl]carbamoyl]-4-hydroxyphenoxy]phenyl]methyl-methylphosphinic acid.

Molecular Properties

Compound Name[3,5-dibromo-4-[3-[[(2S)-1-ethoxy-1-oxo-3-phenylpropan-2-yl]carbamoyl]-4-hydroxyphenoxy]phenyl]methyl-methylphosphinic acid
PubChem CID51037188
Molecular FormulaC26H26Br2NO7P
Molecular Weight655.28 g/mol
Exact Mass652.98
IUPAC Name[3,5-dibromo-4-[3-[[(2S)-1-ethoxy-1-oxo-3-phenylpropan-2-yl]carbamoyl]-4-hydroxyphenoxy]phenyl]methyl-methylphosphinic acid
SMILESCCOC(=O)[C@H](Cc1ccccc1)NC(=O)c1cc(Oc2c(Br)cc(CP(C)(=O)O)cc2Br)ccc1O
InChIInChI=1S/C26H26Br2NO7P/c1-3-35-26(32)22(13-16-7-5-4-6-8-16)29-25(31)19-14-18(9-10-23(19)30)36-24-20(27)11-17(12-21(24)28)15-37(2,33)34/h4-12,14,22,30H,3,13,15H2,1-2H3,(H,29,31)(H,33,34)/t22-/m0/s1
InChIKeyHSLDQJVCFFZILM-QFIPXVFZSA-N
XLogP6.01
TPSA122.16 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.28
LogP ≤ 56.01
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

[3,5-dibromo-4-[4-hydroxy-3-[(1-oxo-1-propan-2-yloxypropan-2-yl)carbamoyl]phenoxy]phenyl]methyl-methylphosphinic acid
CID 67041851
CID 123800360
CID 123800360
ethyl (2S)-3-phenyl-2-[(3,4,5-trihydroxybenzoyl)amino]propanoate
CID 129232233
ethyl (2S)-2-[(2-aminobenzoyl)amino]-3-phenylpropanoate
CID 10686559
ethyl 2-[(2-chlorobenzoyl)amino]-3-phenylpropanoate
CID 43877551
[3,5-dibromo-4-[3-[(1-carboxy-2-methylbutyl)carbamoyl]-4-hydroxyphenoxy]phenyl]methyl-methyl-oxophosphanium
CID 123956164
ethyl 2-[[5-[2,6-dibromo-4-(1-hydroxy-1-phosphorosoethyl)phenoxy]-2-hydroxybenzoyl]amino]-3-methylbutanoate
CID 67041525
ethyl 3-(4-hydroxyphenyl)-2-[(2-phenylacetyl)amino]propanoate
CID 11131238
2-[[1-ethoxy-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]benzoic acid
CID 68842473
ethyl 2-[[2-(2-methylpropoxy)benzoyl]amino]-3-phenylpropanoate
CID 43877625
(1-ethoxy-1-oxo-3-phenylpropan-2-yl)carbamodithioic acid
CID 11780574
ethyl 2-[4-[4-hydroxy-3-(1-phenylpropylcarbamoyl)phenoxy]-3,5-dimethylanilino]-2-oxoacetate
CID 59041708

Frequently Asked Questions

What is the IUPAC name of [3,5-dibromo-4-[3-[[(2S)-1-ethoxy-1-oxo-3-phenylpropan-2-yl]carbamoyl]-4-hydroxyphenoxy]phenyl]methyl-methylphosphinic acid?
The IUPAC name of [3,5-dibromo-4-[3-[[(2S)-1-ethoxy-1-oxo-3-phenylpropan-2-yl]carbamoyl]-4-hydroxyphenoxy]phenyl]methyl-methylphosphinic acid (CID 51037188) is [3,5-dibromo-4-[3-[[(2S)-1-ethoxy-1-oxo-3-phenylpropan-2-yl]carbamoyl]-4-hydroxyphenoxy]phenyl]methyl-methylphosphinic acid.
What is the SMILES notation for [3,5-dibromo-4-[3-[[(2S)-1-ethoxy-1-oxo-3-phenylpropan-2-yl]carbamoyl]-4-hydroxyphenoxy]phenyl]methyl-methylphosphinic acid?
The canonical SMILES for [3,5-dibromo-4-[3-[[(2S)-1-ethoxy-1-oxo-3-phenylpropan-2-yl]carbamoyl]-4-hydroxyphenoxy]phenyl]methyl-methylphosphinic acid is CCOC(=O)[C@H](Cc1ccccc1)NC(=O)c1cc(Oc2c(Br)cc(CP(C)(=O)O)cc2Br)ccc1O.
What is the InChIKey of [3,5-dibromo-4-[3-[[(2S)-1-ethoxy-1-oxo-3-phenylpropan-2-yl]carbamoyl]-4-hydroxyphenoxy]phenyl]methyl-methylphosphinic acid?
The InChIKey is HSLDQJVCFFZILM-QFIPXVFZSA-N. The full InChI is InChI=1S/C26H26Br2NO7P/c1-3-35-26(32)22(13-16-7-5-4-6-8-16)29-25(31)19-14-18(9-10-23(19)30)36-24-20(27)11-17(12-21(24)28)15-37(2,33)34/h4-12,14,22,30H,3,13,15H2,1-2H3,(H,29,31)(H,33,34)/t22-/m0/s1.
What are the key properties of [3,5-dibromo-4-[3-[[(2S)-1-ethoxy-1-oxo-3-phenylpropan-2-yl]carbamoyl]-4-hydroxyphenoxy]phenyl]methyl-methylphosphinic acid?
[3,5-dibromo-4-[3-[[(2S)-1-ethoxy-1-oxo-3-phenylpropan-2-yl]carbamoyl]-4-hydroxyphenoxy]phenyl]methyl-methylphosphinic acid has a molecular weight of 655.28 g/mol, XLogP of 6.01, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-dibromo-4-[3-[[(2S)-1-ethoxy-1-oxo-3-phenylpropan-2-yl]carbamoyl]-4-hydroxyphenoxy]phenyl]methyl-methylphosphinic acid is sourced from PubChem (CID 51037188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).