(2S)-2-acetamido-3-[6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]-4-methylsulfanylbutanoic acid

C25H26FNO4S2 — CID 91458390

IUPAC(2S)-2-acetamido-3-[6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]-4-methylsulfanylbutanoic acid
SMILESCSCC(C1=C(C)C(=Cc2ccc(S(C)=O)cc2)c2ccc(F)cc21)[C@H](NC(C)=O)C(=O)O
InChIInChI=1S/C25H26FNO4S2/c1-14-20(11-16-5-8-18(9-6-16)33(4)31)19-10-7-17(26)12-21(19)23(14)22(13-32-3)24(25(29)30)27-15(2)28/h5-12,22,24H,13H2,1-4H3,(H,27,28)(H,29,30)/t22?,24-,33?/m0/s1
InChIKeyCZKNYYUFLVFHPE-KDFKBZQCSA-N
MW487.62 g/mol
LogP4.46
Rot. Bonds8

About (2S)-2-acetamido-3-[6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]-4-methylsulfanylbutanoic acid

(2S)-2-acetamido-3-[6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]-4-methylsulfanylbutanoic acid (PubChem CID 91458390) has the molecular formula C25H26FNO4S2 and a molecular weight of 487.62 g/mol. Its IUPAC name is (2S)-2-acetamido-3-[6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-acetamido-3-[6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]-4-methylsulfanylbutanoic acid
PubChem CID91458390
Molecular FormulaC25H26FNO4S2
Molecular Weight487.62 g/mol
Exact Mass487.13
IUPAC Name(2S)-2-acetamido-3-[6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]-4-methylsulfanylbutanoic acid
SMILESCSCC(C1=C(C)C(=Cc2ccc(S(C)=O)cc2)c2ccc(F)cc21)[C@H](NC(C)=O)C(=O)O
InChIInChI=1S/C25H26FNO4S2/c1-14-20(11-16-5-8-18(9-6-16)33(4)31)19-10-7-17(26)12-21(19)23(14)22(13-32-3)24(25(29)30)27-15(2)28/h5-12,22,24H,13H2,1-4H3,(H,27,28)(H,29,30)/t22?,24-,33?/m0/s1
InChIKeyCZKNYYUFLVFHPE-KDFKBZQCSA-N
XLogP4.46
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.62
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(2,5-dioxopyrrolidin-1-yl)-2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetic acid
CID 172820602
ethane;1-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]propan-2-one
CID 177352787
ethane;2-[6-fluoro-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]acetic acid;2-[6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetic acid
CID 163443022
sodium;2-[6-fluoro-2-methyl-3-[[4-[(S)-methylsulfinyl]phenyl]methylidene]inden-1-yl]acetic acid;hydride
CID 173001656
(1E)-3-ethyl-5-fluoro-2-methyl-1-[(4-methylsulfinylphenyl)methylidene]indene;propane
CID 144634993
CID 174051324
CID 174051324
2-[(3E)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]-2-[2-(4-hydroxy-2-methylbutan-2-yl)-3,5-dimethylphenyl]acetic acid
CID 122589271
2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]propanoic acid
CID 10089492
2-fluoro-2-[2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetic acid
CID 154218934
ethyl 2-acetamido-4-[2-acetamido-4-[2-[6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetyl]sulfanylbutanoyl]sulfanylbutanoate
CID 123206147
trimethylsilyl 2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetate
CID 5366714
2-[6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]-N-(4-hydroxyphenyl)acetamide
CID 71965326

Frequently Asked Questions

What is the IUPAC name of (2S)-2-acetamido-3-[6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]-4-methylsulfanylbutanoic acid?
The IUPAC name of (2S)-2-acetamido-3-[6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]-4-methylsulfanylbutanoic acid (CID 91458390) is (2S)-2-acetamido-3-[6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for (2S)-2-acetamido-3-[6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]-4-methylsulfanylbutanoic acid?
The canonical SMILES for (2S)-2-acetamido-3-[6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]-4-methylsulfanylbutanoic acid is CSCC(C1=C(C)C(=Cc2ccc(S(C)=O)cc2)c2ccc(F)cc21)[C@H](NC(C)=O)C(=O)O.
What is the InChIKey of (2S)-2-acetamido-3-[6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]-4-methylsulfanylbutanoic acid?
The InChIKey is CZKNYYUFLVFHPE-KDFKBZQCSA-N. The full InChI is InChI=1S/C25H26FNO4S2/c1-14-20(11-16-5-8-18(9-6-16)33(4)31)19-10-7-17(26)12-21(19)23(14)22(13-32-3)24(25(29)30)27-15(2)28/h5-12,22,24H,13H2,1-4H3,(H,27,28)(H,29,30)/t22?,24-,33?/m0/s1.
What are the key properties of (2S)-2-acetamido-3-[6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]-4-methylsulfanylbutanoic acid?
(2S)-2-acetamido-3-[6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]-4-methylsulfanylbutanoic acid has a molecular weight of 487.62 g/mol, XLogP of 4.46, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-acetamido-3-[6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 91458390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).