methyl (2S)-2-[[2-[3,5-dibromo-4-(4-hydroxy-3,5-dimethylphenoxy)phenyl]acetyl]amino]-2-phenylacetate

C25H23Br2NO5 — CID 141081074

IUPACmethyl (2S)-2-[[2-[3,5-dibromo-4-(4-hydroxy-3,5-dimethylphenoxy)phenyl]acetyl]amino]-2-phenylacetate
SMILESCOC(=O)[C@@H](NC(=O)Cc1cc(Br)c(Oc2cc(C)c(O)c(C)c2)c(Br)c1)c1ccccc1
InChIInChI=1S/C25H23Br2NO5/c1-14-9-18(10-15(2)23(14)30)33-24-19(26)11-16(12-20(24)27)13-21(29)28-22(25(31)32-3)17-7-5-4-6-8-17/h4-12,22,30H,13H2,1-3H3,(H,28,29)/t22-/m0/s1
InChIKeyMGTCSEJGVQPXCH-QFIPXVFZSA-N
MW577.27 g/mol
LogP5.90
Rot. Bonds7

About methyl (2S)-2-[[2-[3,5-dibromo-4-(4-hydroxy-3,5-dimethylphenoxy)phenyl]acetyl]amino]-2-phenylacetate

methyl (2S)-2-[[2-[3,5-dibromo-4-(4-hydroxy-3,5-dimethylphenoxy)phenyl]acetyl]amino]-2-phenylacetate (PubChem CID 141081074) has the molecular formula C25H23Br2NO5 and a molecular weight of 577.27 g/mol. Its IUPAC name is methyl (2S)-2-[[2-[3,5-dibromo-4-(4-hydroxy-3,5-dimethylphenoxy)phenyl]acetyl]amino]-2-phenylacetate.

Molecular Properties

Compound Namemethyl (2S)-2-[[2-[3,5-dibromo-4-(4-hydroxy-3,5-dimethylphenoxy)phenyl]acetyl]amino]-2-phenylacetate
PubChem CID141081074
Molecular FormulaC25H23Br2NO5
Molecular Weight577.27 g/mol
Exact Mass574.99
IUPAC Namemethyl (2S)-2-[[2-[3,5-dibromo-4-(4-hydroxy-3,5-dimethylphenoxy)phenyl]acetyl]amino]-2-phenylacetate
SMILESCOC(=O)[C@@H](NC(=O)Cc1cc(Br)c(Oc2cc(C)c(O)c(C)c2)c(Br)c1)c1ccccc1
InChIInChI=1S/C25H23Br2NO5/c1-14-9-18(10-15(2)23(14)30)33-24-19(26)11-16(12-20(24)27)13-21(29)28-22(25(31)32-3)17-7-5-4-6-8-17/h4-12,22,30H,13H2,1-3H3,(H,28,29)/t22-/m0/s1
InChIKeyMGTCSEJGVQPXCH-QFIPXVFZSA-N
XLogP5.90
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.27
LogP ≤ 55.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl (2S)-2-[[2-[3,5-dibromo-4-(4-hydroxy-3,5-dimethylphenoxy)phenyl]acetyl]amino]-2-phenylacetate with MolForge

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Related Compounds

2-(N-[2-[3,5-dibromo-4-(4-hydroxy-3,5-dimethylphenoxy)phenyl]acetyl]anilino)acetic acid
CID 69011131
methyl 2-phenyl-2-[(2-pyridin-4-ylacetyl)amino]acetate
CID 62109189
methyl 2-[[2-(methylamino)acetyl]amino]-2-phenylacetate
CID 23654473
methyl 2-phenyl-2-[(2-pyridin-2-ylacetyl)amino]acetate
CID 62110186
methyl 2-amino-3-[4-(4-hydroxy-3,5-dimethylphenoxy)-3,5-dimethylphenyl]propanoate
CID 144595583
methyl (2S)-2-[[(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoyl]amino]-2-phenylacetate
CID 10452973
methyl 2-phenyl-2-[(2-thiophen-2-ylacetyl)amino]acetate
CID 62109356
ethyl 4-[(2-methoxy-2-oxo-1-phenylethyl)amino]-4-oxobutanoate
CID 62114406
methyl 2-phenyl-2-[3-(propan-2-ylamino)propanoylamino]acetate
CID 62111192
methyl (2R)-2-acetamido-2-phenylacetate
CID 10921683
ethane;2-[4-(4-hydroxy-3,5-dimethylphenoxy)-3,5-dimethylphenyl]acetic acid
CID 143661194
4-[(2-methoxy-2-oxo-1-phenylethyl)amino]-2,2-dimethyl-4-oxobutanoic acid
CID 65300204

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[2-[3,5-dibromo-4-(4-hydroxy-3,5-dimethylphenoxy)phenyl]acetyl]amino]-2-phenylacetate?
The IUPAC name of methyl (2S)-2-[[2-[3,5-dibromo-4-(4-hydroxy-3,5-dimethylphenoxy)phenyl]acetyl]amino]-2-phenylacetate (CID 141081074) is methyl (2S)-2-[[2-[3,5-dibromo-4-(4-hydroxy-3,5-dimethylphenoxy)phenyl]acetyl]amino]-2-phenylacetate.
What is the SMILES notation for methyl (2S)-2-[[2-[3,5-dibromo-4-(4-hydroxy-3,5-dimethylphenoxy)phenyl]acetyl]amino]-2-phenylacetate?
The canonical SMILES for methyl (2S)-2-[[2-[3,5-dibromo-4-(4-hydroxy-3,5-dimethylphenoxy)phenyl]acetyl]amino]-2-phenylacetate is COC(=O)[C@@H](NC(=O)Cc1cc(Br)c(Oc2cc(C)c(O)c(C)c2)c(Br)c1)c1ccccc1.
What is the InChIKey of methyl (2S)-2-[[2-[3,5-dibromo-4-(4-hydroxy-3,5-dimethylphenoxy)phenyl]acetyl]amino]-2-phenylacetate?
The InChIKey is MGTCSEJGVQPXCH-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H23Br2NO5/c1-14-9-18(10-15(2)23(14)30)33-24-19(26)11-16(12-20(24)27)13-21(29)28-22(25(31)32-3)17-7-5-4-6-8-17/h4-12,22,30H,13H2,1-3H3,(H,28,29)/t22-/m0/s1.
What are the key properties of methyl (2S)-2-[[2-[3,5-dibromo-4-(4-hydroxy-3,5-dimethylphenoxy)phenyl]acetyl]amino]-2-phenylacetate?
methyl (2S)-2-[[2-[3,5-dibromo-4-(4-hydroxy-3,5-dimethylphenoxy)phenyl]acetyl]amino]-2-phenylacetate has a molecular weight of 577.27 g/mol, XLogP of 5.90, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[2-[3,5-dibromo-4-(4-hydroxy-3,5-dimethylphenoxy)phenyl]acetyl]amino]-2-phenylacetate is sourced from PubChem (CID 141081074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).