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

C29H33NO3S — CID 20649028

IUPAC2-[[2-(2-methylphenyl)-4-(4-phenylbutyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
SMILESCSCCC(NC(=O)c1ccc(CCCCc2ccccc2)cc1-c1ccccc1C)C(=O)O
InChIInChI=1S/C29H33NO3S/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/h3-6,9-12,15-17,20,27H,7-8,13-14,18-19H2,1-2H3,(H,30,31)(H,32,33)
InChIKeyXYPQXGDPIIOGEM-UHFFFAOYSA-N
MW475.65 g/mol
LogP6.16
Rot. Bonds12

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

2-[[2-(2-methylphenyl)-4-(4-phenylbutyl)benzoyl]amino]-4-methylsulfanylbutanoic acid (PubChem CID 20649028) has the molecular formula C29H33NO3S and a molecular weight of 475.65 g/mol. Its IUPAC name is 2-[[2-(2-methylphenyl)-4-(4-phenylbutyl)benzoyl]amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name2-[[2-(2-methylphenyl)-4-(4-phenylbutyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
PubChem CID20649028
Molecular FormulaC29H33NO3S
Molecular Weight475.65 g/mol
Exact Mass475.22
IUPAC Name2-[[2-(2-methylphenyl)-4-(4-phenylbutyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
SMILESCSCCC(NC(=O)c1ccc(CCCCc2ccccc2)cc1-c1ccccc1C)C(=O)O
InChIInChI=1S/C29H33NO3S/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/h3-6,9-12,15-17,20,27H,7-8,13-14,18-19H2,1-2H3,(H,30,31)(H,32,33)
InChIKeyXYPQXGDPIIOGEM-UHFFFAOYSA-N
XLogP6.16
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.65
LogP ≤ 56.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[[2-(2-methylphenyl)-4-(3-phenylpropyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 59953453
lithium;hydride;2-[[2-(2-methylphenyl)-4-[2-(3-phenylphenyl)ethyl]benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 173282343
2-[[2-(2-methylphenyl)-4-(3-phenylpropoxy)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 22014254
lithium 2-[[2-(2-methylphenyl)-4-[2-(2-phenylphenyl)ethyl]benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 22001442
(2S)-2-[[2-(2-methylphenyl)-4-[[pentyl(3-phenylpropyl)amino]methyl]benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 90887372
lithium;hydride;(2S)-2-[[2-(2-methylphenyl)-4-(2-phenylethoxymethyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 173281786
lithium;hydride;2-[[2-(2-methylphenyl)-4-(phenylmethoxymethyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 173281779
(2S)-2-[[2-(2-methylphenyl)-4-(5-phenylpent-1-enyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 70227692
2-[[2-(2-methylphenyl)-4-[(3-methylphenyl)methoxymethyl]benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 22014191
2-[[4-iodo-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 22001394
2-[[2-(2-methylphenyl)-4-[(E)-4-phenylbut-1-enyl]benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 22001408
(2S)-2-[[2-(2-methylphenyl)-4-[2-(2-phenoxyphenyl)ethyl]benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 67632998

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2-methylphenyl)-4-(4-phenylbutyl)benzoyl]amino]-4-methylsulfanylbutanoic acid?
The IUPAC name of 2-[[2-(2-methylphenyl)-4-(4-phenylbutyl)benzoyl]amino]-4-methylsulfanylbutanoic acid (CID 20649028) is 2-[[2-(2-methylphenyl)-4-(4-phenylbutyl)benzoyl]amino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for 2-[[2-(2-methylphenyl)-4-(4-phenylbutyl)benzoyl]amino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for 2-[[2-(2-methylphenyl)-4-(4-phenylbutyl)benzoyl]amino]-4-methylsulfanylbutanoic acid is CSCCC(NC(=O)c1ccc(CCCCc2ccccc2)cc1-c1ccccc1C)C(=O)O.
What is the InChIKey of 2-[[2-(2-methylphenyl)-4-(4-phenylbutyl)benzoyl]amino]-4-methylsulfanylbutanoic acid?
The InChIKey is XYPQXGDPIIOGEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33NO3S/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/h3-6,9-12,15-17,20,27H,7-8,13-14,18-19H2,1-2H3,(H,30,31)(H,32,33).
What are the key properties of 2-[[2-(2-methylphenyl)-4-(4-phenylbutyl)benzoyl]amino]-4-methylsulfanylbutanoic acid?
2-[[2-(2-methylphenyl)-4-(4-phenylbutyl)benzoyl]amino]-4-methylsulfanylbutanoic acid has a molecular weight of 475.65 g/mol, XLogP of 6.16, 12 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-(4-phenylbutyl)benzoyl]amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 20649028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).