2-[[2-(2-methylphenyl)-4-[(E)-3-naphthalen-2-ylprop-1-enyl]benzoyl]amino]-4-methylsulfanylbutanoic acid

C32H31NO3S — CID 22001392

IUPAC2-[[2-(2-methylphenyl)-4-[(E)-3-naphthalen-2-ylprop-1-enyl]benzoyl]amino]-4-methylsulfanylbutanoic acid
SMILESCSCCC(NC(=O)c1ccc(/C=C/Cc2ccc3ccccc3c2)cc1-c1ccccc1C)C(=O)O
InChIInChI=1S/C32H31NO3S/c1-22-8-3-6-13-27(22)29-21-24(10-7-9-23-14-16-25-11-4-5-12-26(25)20-23)15-17-28(29)31(34)33-30(32(35)36)18-19-37-2/h3-8,10-17,20-21,30H,9,18-19H2,1-2H3,(H,33,34)(H,35,36)/b10-7+
InChIKeyOVFPAHYBTXIBGC-JXMROGBWSA-N
MW509.67 g/mol
LogP7.01
Rot. Bonds10

About 2-[[2-(2-methylphenyl)-4-[(E)-3-naphthalen-2-ylprop-1-enyl]benzoyl]amino]-4-methylsulfanylbutanoic acid

2-[[2-(2-methylphenyl)-4-[(E)-3-naphthalen-2-ylprop-1-enyl]benzoyl]amino]-4-methylsulfanylbutanoic acid (PubChem CID 22001392) has the molecular formula C32H31NO3S and a molecular weight of 509.67 g/mol. Its IUPAC name is 2-[[2-(2-methylphenyl)-4-[(E)-3-naphthalen-2-ylprop-1-enyl]benzoyl]amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name2-[[2-(2-methylphenyl)-4-[(E)-3-naphthalen-2-ylprop-1-enyl]benzoyl]amino]-4-methylsulfanylbutanoic acid
PubChem CID22001392
Molecular FormulaC32H31NO3S
Molecular Weight509.67 g/mol
Exact Mass509.20
IUPAC Name2-[[2-(2-methylphenyl)-4-[(E)-3-naphthalen-2-ylprop-1-enyl]benzoyl]amino]-4-methylsulfanylbutanoic acid
SMILESCSCCC(NC(=O)c1ccc(/C=C/Cc2ccc3ccccc3c2)cc1-c1ccccc1C)C(=O)O
InChIInChI=1S/C32H31NO3S/c1-22-8-3-6-13-27(22)29-21-24(10-7-9-23-14-16-25-11-4-5-12-26(25)20-23)15-17-28(29)31(34)33-30(32(35)36)18-19-37-2/h3-8,10-17,20-21,30H,9,18-19H2,1-2H3,(H,33,34)(H,35,36)/b10-7+
InChIKeyOVFPAHYBTXIBGC-JXMROGBWSA-N
XLogP7.01
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.67
LogP ≤ 57.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-[[2-(2-methylphenyl)-4-[(E)-3-naphthalen-2-ylprop-1-enyl]benzoyl]amino]-4-methylsulfanylbutanoic acid with MolForge

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Related Compounds

2-[[2-(2-methylphenyl)-4-(3-naphthalen-2-ylprop-1-enyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 70227642
2-[[2-(2-methylphenyl)-4-(2-phenylethenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 70227998
2-[[2-(2-methylphenyl)-4-[(E)-4-phenylbut-1-enyl]benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 22001408
(2S)-2-[[2-(2-methylphenyl)-4-(5-phenylpent-1-enyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 70227692
lithium 2-[[2-(2-methylphenyl)-4-[(E)-2-naphthalen-1-ylethenyl]benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 22001455
(2S)-2-[[4-[(E)-3-cyclohexylprop-1-enyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 59953598
2-[[4-[(E)-2-[4-(4-chlorophenoxy)phenyl]ethenyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 20648697
lithium;2-[[4-[(E)-3-cyclohexylprop-1-enyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid;hydride
CID 173282164
(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
2-[[2-(2-methylphenyl)-4-(4-phenylbutyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 20649028
(2S)-2-[[2-(2-methylphenyl)-4-(3-phenylpropyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 59953453

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2-methylphenyl)-4-[(E)-3-naphthalen-2-ylprop-1-enyl]benzoyl]amino]-4-methylsulfanylbutanoic acid?
The IUPAC name of 2-[[2-(2-methylphenyl)-4-[(E)-3-naphthalen-2-ylprop-1-enyl]benzoyl]amino]-4-methylsulfanylbutanoic acid (CID 22001392) is 2-[[2-(2-methylphenyl)-4-[(E)-3-naphthalen-2-ylprop-1-enyl]benzoyl]amino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for 2-[[2-(2-methylphenyl)-4-[(E)-3-naphthalen-2-ylprop-1-enyl]benzoyl]amino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for 2-[[2-(2-methylphenyl)-4-[(E)-3-naphthalen-2-ylprop-1-enyl]benzoyl]amino]-4-methylsulfanylbutanoic acid is CSCCC(NC(=O)c1ccc(/C=C/Cc2ccc3ccccc3c2)cc1-c1ccccc1C)C(=O)O.
What is the InChIKey of 2-[[2-(2-methylphenyl)-4-[(E)-3-naphthalen-2-ylprop-1-enyl]benzoyl]amino]-4-methylsulfanylbutanoic acid?
The InChIKey is OVFPAHYBTXIBGC-JXMROGBWSA-N. The full InChI is InChI=1S/C32H31NO3S/c1-22-8-3-6-13-27(22)29-21-24(10-7-9-23-14-16-25-11-4-5-12-26(25)20-23)15-17-28(29)31(34)33-30(32(35)36)18-19-37-2/h3-8,10-17,20-21,30H,9,18-19H2,1-2H3,(H,33,34)(H,35,36)/b10-7+.
What are the key properties of 2-[[2-(2-methylphenyl)-4-[(E)-3-naphthalen-2-ylprop-1-enyl]benzoyl]amino]-4-methylsulfanylbutanoic acid?
2-[[2-(2-methylphenyl)-4-[(E)-3-naphthalen-2-ylprop-1-enyl]benzoyl]amino]-4-methylsulfanylbutanoic acid has a molecular weight of 509.67 g/mol, XLogP of 7.01, 10 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-[(E)-3-naphthalen-2-ylprop-1-enyl]benzoyl]amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 22001392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).