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

C27H25F3N2O4S — CID 20623795

IUPAC2-[[2-(2-methylphenyl)-4-[[2-(trifluoromethyl)benzoyl]amino]benzoyl]amino]-4-methylsulfanylbutanoic acid
SMILESCSCCC(NC(=O)c1ccc(NC(=O)c2ccccc2C(F)(F)F)cc1-c1ccccc1C)C(=O)O
InChIInChI=1S/C27H25F3N2O4S/c1-16-7-3-4-8-18(16)21-15-17(31-25(34)20-9-5-6-10-22(20)27(28,29)30)11-12-19(21)24(33)32-23(26(35)36)13-14-37-2/h3-12,15,23H,13-14H2,1-2H3,(H,31,34)(H,32,33)(H,35,36)
InChIKeyZCIXNPNHKCPFFV-UHFFFAOYSA-N
MW530.57 g/mol
LogP5.87
Rot. Bonds9

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

2-[[2-(2-methylphenyl)-4-[[2-(trifluoromethyl)benzoyl]amino]benzoyl]amino]-4-methylsulfanylbutanoic acid (PubChem CID 20623795) has the molecular formula C27H25F3N2O4S and a molecular weight of 530.57 g/mol. Its IUPAC name is 2-[[2-(2-methylphenyl)-4-[[2-(trifluoromethyl)benzoyl]amino]benzoyl]amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name2-[[2-(2-methylphenyl)-4-[[2-(trifluoromethyl)benzoyl]amino]benzoyl]amino]-4-methylsulfanylbutanoic acid
PubChem CID20623795
Molecular FormulaC27H25F3N2O4S
Molecular Weight530.57 g/mol
Exact Mass530.15
IUPAC Name2-[[2-(2-methylphenyl)-4-[[2-(trifluoromethyl)benzoyl]amino]benzoyl]amino]-4-methylsulfanylbutanoic acid
SMILESCSCCC(NC(=O)c1ccc(NC(=O)c2ccccc2C(F)(F)F)cc1-c1ccccc1C)C(=O)O
InChIInChI=1S/C27H25F3N2O4S/c1-16-7-3-4-8-18(16)21-15-17(31-25(34)20-9-5-6-10-22(20)27(28,29)30)11-12-19(21)24(33)32-23(26(35)36)13-14-37-2/h3-12,15,23H,13-14H2,1-2H3,(H,31,34)(H,32,33)(H,35,36)
InChIKeyZCIXNPNHKCPFFV-UHFFFAOYSA-N
XLogP5.87
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.57
LogP ≤ 55.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[4-iodo-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 22001394
lithium;hydride;2-[[2-(2-methylphenyl)-4-(4-phenylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 173281862
2-[[2-(2-methylphenyl)-4-(2-phenylethenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 70227998
lithium 2-[[4-[methoxy-[5-[2-(trifluoromethyl)phenyl]furan-2-yl]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 22014227
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-[[2-(2-methylphenyl)-4-(1,3-thiazol-5-ylmethoxycarbonylamino)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 57201954
(2S)-2-[[4-[[cyclopropyl-(2-methyl-1-phenylpropan-2-yl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 59949102
lithium 2-[[2-(2-methylphenyl)-4-[2-(2-phenylphenyl)ethyl]benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 22001442
lithium;hydride;2-[[2-(2-methylphenyl)-4-(phenylmethoxymethyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 173281779
lithium;hydride;2-[[2-(2-methylphenyl)-4-[2-(3-phenylphenyl)ethyl]benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 173282343
2-[[4-methyl-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid;N-methyl-N-phenylmethoxymethanamine
CID 22014263

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2-methylphenyl)-4-[[2-(trifluoromethyl)benzoyl]amino]benzoyl]amino]-4-methylsulfanylbutanoic acid?
The IUPAC name of 2-[[2-(2-methylphenyl)-4-[[2-(trifluoromethyl)benzoyl]amino]benzoyl]amino]-4-methylsulfanylbutanoic acid (CID 20623795) is 2-[[2-(2-methylphenyl)-4-[[2-(trifluoromethyl)benzoyl]amino]benzoyl]amino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for 2-[[2-(2-methylphenyl)-4-[[2-(trifluoromethyl)benzoyl]amino]benzoyl]amino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for 2-[[2-(2-methylphenyl)-4-[[2-(trifluoromethyl)benzoyl]amino]benzoyl]amino]-4-methylsulfanylbutanoic acid is CSCCC(NC(=O)c1ccc(NC(=O)c2ccccc2C(F)(F)F)cc1-c1ccccc1C)C(=O)O.
What is the InChIKey of 2-[[2-(2-methylphenyl)-4-[[2-(trifluoromethyl)benzoyl]amino]benzoyl]amino]-4-methylsulfanylbutanoic acid?
The InChIKey is ZCIXNPNHKCPFFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F3N2O4S/c1-16-7-3-4-8-18(16)21-15-17(31-25(34)20-9-5-6-10-22(20)27(28,29)30)11-12-19(21)24(33)32-23(26(35)36)13-14-37-2/h3-12,15,23H,13-14H2,1-2H3,(H,31,34)(H,32,33)(H,35,36).
What are the key properties of 2-[[2-(2-methylphenyl)-4-[[2-(trifluoromethyl)benzoyl]amino]benzoyl]amino]-4-methylsulfanylbutanoic acid?
2-[[2-(2-methylphenyl)-4-[[2-(trifluoromethyl)benzoyl]amino]benzoyl]amino]-4-methylsulfanylbutanoic acid has a molecular weight of 530.57 g/mol, XLogP of 5.87, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(2-methylphenyl)-4-[[2-(trifluoromethyl)benzoyl]amino]benzoyl]amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 20623795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).