methyl (2S)-2-[[2-[3,5-dibromo-4-(3-fluoro-4-methoxy-5-propan-2-ylphenoxy)phenyl]acetyl]amino]-3-methylbutanoate

C24H28Br2FNO5 — CID 69385200

IUPACmethyl (2S)-2-[[2-[3,5-dibromo-4-(3-fluoro-4-methoxy-5-propan-2-ylphenoxy)phenyl]acetyl]amino]-3-methylbutanoate
SMILESCOC(=O)[C@@H](NC(=O)Cc1cc(Br)c(Oc2cc(F)c(OC)c(C(C)C)c2)c(Br)c1)C(C)C
InChIInChI=1S/C24H28Br2FNO5/c1-12(2)16-10-15(11-19(27)22(16)31-5)33-23-17(25)7-14(8-18(23)26)9-20(29)28-21(13(3)4)24(30)32-6/h7-8,10-13,21H,9H2,1-6H3,(H,28,29)/t21-/m0/s1
InChIKeyRVTXRVBZLPYUQJ-NRFANRHFSA-N
MW589.30 g/mol
LogP6.13
Rot. Bonds9

About methyl (2S)-2-[[2-[3,5-dibromo-4-(3-fluoro-4-methoxy-5-propan-2-ylphenoxy)phenyl]acetyl]amino]-3-methylbutanoate

methyl (2S)-2-[[2-[3,5-dibromo-4-(3-fluoro-4-methoxy-5-propan-2-ylphenoxy)phenyl]acetyl]amino]-3-methylbutanoate (PubChem CID 69385200) has the molecular formula C24H28Br2FNO5 and a molecular weight of 589.30 g/mol. Its IUPAC name is methyl (2S)-2-[[2-[3,5-dibromo-4-(3-fluoro-4-methoxy-5-propan-2-ylphenoxy)phenyl]acetyl]amino]-3-methylbutanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[2-[3,5-dibromo-4-(3-fluoro-4-methoxy-5-propan-2-ylphenoxy)phenyl]acetyl]amino]-3-methylbutanoate
PubChem CID69385200
Molecular FormulaC24H28Br2FNO5
Molecular Weight589.30 g/mol
Exact Mass587.03
IUPAC Namemethyl (2S)-2-[[2-[3,5-dibromo-4-(3-fluoro-4-methoxy-5-propan-2-ylphenoxy)phenyl]acetyl]amino]-3-methylbutanoate
SMILESCOC(=O)[C@@H](NC(=O)Cc1cc(Br)c(Oc2cc(F)c(OC)c(C(C)C)c2)c(Br)c1)C(C)C
InChIInChI=1S/C24H28Br2FNO5/c1-12(2)16-10-15(11-19(27)22(16)31-5)33-23-17(25)7-14(8-18(23)26)9-20(29)28-21(13(3)4)24(30)32-6/h7-8,10-13,21H,9H2,1-6H3,(H,28,29)/t21-/m0/s1
InChIKeyRVTXRVBZLPYUQJ-NRFANRHFSA-N
XLogP6.13
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.30
LogP ≤ 56.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl (2S)-2-[[2-[3,5-dibromo-4-(3-fluoro-4-methoxy-5-propan-2-ylphenoxy)phenyl]acetyl]amino]-3-methylbutanoate with MolForge

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Related Compounds

[3,5-dibromo-4-(3-fluoro-4-methoxy-5-propan-2-ylphenoxy)-2-methylphenyl] acetate
CID 87804956
methyl (2S)-2-[[2-(4-chlorophenyl)acetyl]amino]-3-methylbutanoate
CID 16625987
methyl 2-[[2-(4-aminophenyl)acetyl]amino]-3-methylbutanoate
CID 43452000
methyl (2S)-2-[[2-(3,4-dimethylphenyl)acetyl]amino]-3-methylbutanoate
CID 18157841
(2R)-3-methyl-2-[[2-(3,4,5-trimethoxyphenyl)acetyl]amino]butanoic acid
CID 119368756
methyl 2-[[2-(3-aminophenyl)acetyl]amino]-3-methylbutanoate
CID 55083996
methyl (2S)-2-[[2-[3,5-dibromo-4-(4-hydroxy-3,5-dimethylphenoxy)phenyl]acetyl]amino]-2-phenylacetate
CID 141081074
methyl 2-[(3-bromo-4-methoxyphenyl)methylamino]-3-methylbutanoate
CID 60690959
methyl (2S)-2-[(3-bromo-4-fluorobenzoyl)amino]-3-methylbutanoate
CID 113246333
1-benzyl-5-(2,6-dibromo-4-methylphenoxy)-2-methoxy-3-propan-2-ylbenzene
CID 174428165
methyl (2S)-2-(3-bromopropanoylamino)-3-methylbutanoate
CID 25199247
methyl 2-(3-bromo-5-ethyl-2-methoxyphenyl)-2-hydroxyacetate
CID 117488003

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[2-[3,5-dibromo-4-(3-fluoro-4-methoxy-5-propan-2-ylphenoxy)phenyl]acetyl]amino]-3-methylbutanoate?
The IUPAC name of methyl (2S)-2-[[2-[3,5-dibromo-4-(3-fluoro-4-methoxy-5-propan-2-ylphenoxy)phenyl]acetyl]amino]-3-methylbutanoate (CID 69385200) is methyl (2S)-2-[[2-[3,5-dibromo-4-(3-fluoro-4-methoxy-5-propan-2-ylphenoxy)phenyl]acetyl]amino]-3-methylbutanoate.
What is the SMILES notation for methyl (2S)-2-[[2-[3,5-dibromo-4-(3-fluoro-4-methoxy-5-propan-2-ylphenoxy)phenyl]acetyl]amino]-3-methylbutanoate?
The canonical SMILES for methyl (2S)-2-[[2-[3,5-dibromo-4-(3-fluoro-4-methoxy-5-propan-2-ylphenoxy)phenyl]acetyl]amino]-3-methylbutanoate is COC(=O)[C@@H](NC(=O)Cc1cc(Br)c(Oc2cc(F)c(OC)c(C(C)C)c2)c(Br)c1)C(C)C.
What is the InChIKey of methyl (2S)-2-[[2-[3,5-dibromo-4-(3-fluoro-4-methoxy-5-propan-2-ylphenoxy)phenyl]acetyl]amino]-3-methylbutanoate?
The InChIKey is RVTXRVBZLPYUQJ-NRFANRHFSA-N. The full InChI is InChI=1S/C24H28Br2FNO5/c1-12(2)16-10-15(11-19(27)22(16)31-5)33-23-17(25)7-14(8-18(23)26)9-20(29)28-21(13(3)4)24(30)32-6/h7-8,10-13,21H,9H2,1-6H3,(H,28,29)/t21-/m0/s1.
What are the key properties of methyl (2S)-2-[[2-[3,5-dibromo-4-(3-fluoro-4-methoxy-5-propan-2-ylphenoxy)phenyl]acetyl]amino]-3-methylbutanoate?
methyl (2S)-2-[[2-[3,5-dibromo-4-(3-fluoro-4-methoxy-5-propan-2-ylphenoxy)phenyl]acetyl]amino]-3-methylbutanoate has a molecular weight of 589.30 g/mol, XLogP of 6.13, 9 rotatable bonds, 1 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-(3-fluoro-4-methoxy-5-propan-2-ylphenoxy)phenyl]acetyl]amino]-3-methylbutanoate is sourced from PubChem (CID 69385200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).