2-[[2-(2-methylphenyl)-4-[(E)-4-phenylbut-1-enyl]benzoyl]amino]-4-methylsulfanylbutanoic acid

C29H31NO3S — CID 22001408

IUPAC2-[[2-(2-methylphenyl)-4-[(E)-4-phenylbut-1-enyl]benzoyl]amino]-4-methylsulfanylbutanoic acid
SMILESCSCCC(NC(=O)c1ccc(/C=C/CCc2ccccc2)cc1-c1ccccc1C)C(=O)O
InChIInChI=1S/C29H31NO3S/c1-21-10-6-9-15-24(21)26-20-23(14-8-7-13-22-11-4-3-5-12-22)16-17-25(26)28(31)30-27(29(32)33)18-19-34-2/h3-6,8-12,14-17,20,27H,7,13,18-19H2,1-2H3,(H,30,31)(H,32,33)/b14-8+
InChIKeyCMTMCNQPXVXEFY-RIYZIHGNSA-N
MW473.64 g/mol
LogP6.24
Rot. Bonds11

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

2-[[2-(2-methylphenyl)-4-[(E)-4-phenylbut-1-enyl]benzoyl]amino]-4-methylsulfanylbutanoic acid (PubChem CID 22001408) has the molecular formula C29H31NO3S and a molecular weight of 473.64 g/mol. Its IUPAC name is 2-[[2-(2-methylphenyl)-4-[(E)-4-phenylbut-1-enyl]benzoyl]amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name2-[[2-(2-methylphenyl)-4-[(E)-4-phenylbut-1-enyl]benzoyl]amino]-4-methylsulfanylbutanoic acid
PubChem CID22001408
Molecular FormulaC29H31NO3S
Molecular Weight473.64 g/mol
Exact Mass473.20
IUPAC Name2-[[2-(2-methylphenyl)-4-[(E)-4-phenylbut-1-enyl]benzoyl]amino]-4-methylsulfanylbutanoic acid
SMILESCSCCC(NC(=O)c1ccc(/C=C/CCc2ccccc2)cc1-c1ccccc1C)C(=O)O
InChIInChI=1S/C29H31NO3S/c1-21-10-6-9-15-24(21)26-20-23(14-8-7-13-22-11-4-3-5-12-22)16-17-25(26)28(31)30-27(29(32)33)18-19-34-2/h3-6,8-12,14-17,20,27H,7,13,18-19H2,1-2H3,(H,30,31)(H,32,33)/b14-8+
InChIKeyCMTMCNQPXVXEFY-RIYZIHGNSA-N
XLogP6.24
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.64
LogP ≤ 56.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-[[2-(2-methylphenyl)-4-(5-phenylpent-1-enyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 70227692
2-[[2-(2-methylphenyl)-4-(2-phenylethenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 70227998
2-[[2-(2-methylphenyl)-4-(3-naphthalen-2-ylprop-1-enyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 70227642
2-[[2-(2-methylphenyl)-4-[(E)-3-naphthalen-2-ylprop-1-enyl]benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 22001392
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
(2S)-2-[[4-[(E)-3-cyclohexylprop-1-enyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 59953598
lithium;2-[[4-[(E)-3-cyclohexylprop-1-enyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid;hydride
CID 173282164
lithium 2-[[2-(2-methylphenyl)-4-[(E)-2-naphthalen-1-ylethenyl]benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 22001455
2-[[4-[(E)-2-[4-(4-chlorophenoxy)phenyl]ethenyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 20648697
lithium;hydride;(2S)-2-[[2-(2-methylphenyl)-4-(2-phenylethoxymethyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 173281786
CID 70226086
CID 70226086

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2-methylphenyl)-4-[(E)-4-phenylbut-1-enyl]benzoyl]amino]-4-methylsulfanylbutanoic acid?
The IUPAC name of 2-[[2-(2-methylphenyl)-4-[(E)-4-phenylbut-1-enyl]benzoyl]amino]-4-methylsulfanylbutanoic acid (CID 22001408) is 2-[[2-(2-methylphenyl)-4-[(E)-4-phenylbut-1-enyl]benzoyl]amino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for 2-[[2-(2-methylphenyl)-4-[(E)-4-phenylbut-1-enyl]benzoyl]amino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for 2-[[2-(2-methylphenyl)-4-[(E)-4-phenylbut-1-enyl]benzoyl]amino]-4-methylsulfanylbutanoic acid is CSCCC(NC(=O)c1ccc(/C=C/CCc2ccccc2)cc1-c1ccccc1C)C(=O)O.
What is the InChIKey of 2-[[2-(2-methylphenyl)-4-[(E)-4-phenylbut-1-enyl]benzoyl]amino]-4-methylsulfanylbutanoic acid?
The InChIKey is CMTMCNQPXVXEFY-RIYZIHGNSA-N. The full InChI is InChI=1S/C29H31NO3S/c1-21-10-6-9-15-24(21)26-20-23(14-8-7-13-22-11-4-3-5-12-22)16-17-25(26)28(31)30-27(29(32)33)18-19-34-2/h3-6,8-12,14-17,20,27H,7,13,18-19H2,1-2H3,(H,30,31)(H,32,33)/b14-8+.
What are the key properties of 2-[[2-(2-methylphenyl)-4-[(E)-4-phenylbut-1-enyl]benzoyl]amino]-4-methylsulfanylbutanoic acid?
2-[[2-(2-methylphenyl)-4-[(E)-4-phenylbut-1-enyl]benzoyl]amino]-4-methylsulfanylbutanoic acid has a molecular weight of 473.64 g/mol, XLogP of 6.24, 11 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)-4-phenylbut-1-enyl]benzoyl]amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 22001408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).