2-[[2-(2-methylphenyl)-4-(2-phenylethenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid

C27H27NO3S — CID 70227998

IUPAC2-[[2-(2-methylphenyl)-4-(2-phenylethenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
SMILESCSCCC(NC(=O)c1ccc(C=Cc2ccccc2)cc1-c1ccccc1C)C(=O)O
InChIInChI=1S/C27H27NO3S/c1-19-8-6-7-11-22(19)24-18-21(13-12-20-9-4-3-5-10-20)14-15-23(24)26(29)28-25(27(30)31)16-17-32-2/h3-15,18,25H,16-17H2,1-2H3,(H,28,29)(H,30,31)
InChIKeyYCMQVROFHBJWCP-UHFFFAOYSA-N
MW445.58 g/mol
LogP5.77
Rot. Bonds9

About 2-[[2-(2-methylphenyl)-4-(2-phenylethenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid

2-[[2-(2-methylphenyl)-4-(2-phenylethenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid (PubChem CID 70227998) has the molecular formula C27H27NO3S and a molecular weight of 445.58 g/mol. Its IUPAC name is 2-[[2-(2-methylphenyl)-4-(2-phenylethenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name2-[[2-(2-methylphenyl)-4-(2-phenylethenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
PubChem CID70227998
Molecular FormulaC27H27NO3S
Molecular Weight445.58 g/mol
Exact Mass445.17
IUPAC Name2-[[2-(2-methylphenyl)-4-(2-phenylethenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
SMILESCSCCC(NC(=O)c1ccc(C=Cc2ccccc2)cc1-c1ccccc1C)C(=O)O
InChIInChI=1S/C27H27NO3S/c1-19-8-6-7-11-22(19)24-18-21(13-12-20-9-4-3-5-10-20)14-15-23(24)26(29)28-25(27(30)31)16-17-32-2/h3-15,18,25H,16-17H2,1-2H3,(H,28,29)(H,30,31)
InChIKeyYCMQVROFHBJWCP-UHFFFAOYSA-N
XLogP5.77
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.58
LogP ≤ 55.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[[4-[(E)-2-[4-(4-chlorophenoxy)phenyl]ethenyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 20648697
lithium 2-[[2-(2-methylphenyl)-4-[(E)-2-naphthalen-1-ylethenyl]benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 22001455
2-[[2-(2-methylphenyl)-4-[(E)-4-phenylbut-1-enyl]benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 22001408
(2S)-2-[[4-[(E)-2-[4-(3-methylphenoxy)phenyl]ethenyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 59953495
2-[[4-[2-[4-(2-chlorophenoxy)phenyl]ethenyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 70228665
CID 70226086
CID 70226086
(2S)-2-[[2-(2-methylphenyl)-4-(5-phenylpent-1-enyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 70227692
2-[[2-(2-methylphenyl)-4-[(E)-3-naphthalen-2-ylprop-1-enyl]benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 22001392
2-[[2-(2-methylphenyl)-4-(3-naphthalen-2-ylprop-1-enyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 70227642
(2S)-2-[[4-[(E)-3-cyclohexylprop-1-enyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 59953598
lithium;2-[[4-[(E)-2-(4-chloro-3-pyridinyl)ethenyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid;hydride
CID 173224937
2-[[4-iodo-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 22001394

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2-methylphenyl)-4-(2-phenylethenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid?
The IUPAC name of 2-[[2-(2-methylphenyl)-4-(2-phenylethenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid (CID 70227998) is 2-[[2-(2-methylphenyl)-4-(2-phenylethenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for 2-[[2-(2-methylphenyl)-4-(2-phenylethenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for 2-[[2-(2-methylphenyl)-4-(2-phenylethenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid is CSCCC(NC(=O)c1ccc(C=Cc2ccccc2)cc1-c1ccccc1C)C(=O)O.
What is the InChIKey of 2-[[2-(2-methylphenyl)-4-(2-phenylethenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid?
The InChIKey is YCMQVROFHBJWCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27NO3S/c1-19-8-6-7-11-22(19)24-18-21(13-12-20-9-4-3-5-10-20)14-15-23(24)26(29)28-25(27(30)31)16-17-32-2/h3-15,18,25H,16-17H2,1-2H3,(H,28,29)(H,30,31).
What are the key properties of 2-[[2-(2-methylphenyl)-4-(2-phenylethenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid?
2-[[2-(2-methylphenyl)-4-(2-phenylethenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid has a molecular weight of 445.58 g/mol, XLogP of 5.77, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(2-methylphenyl)-4-(2-phenylethenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 70227998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).