3-methyl-2-[[4-[3-[(2,4,6-trimethylphenyl)sulfonylamino]phenyl]benzoyl]amino]butanoic acid

C27H30N2O5S — CID 68551521

IUPAC3-methyl-2-[[4-[3-[(2,4,6-trimethylphenyl)sulfonylamino]phenyl]benzoyl]amino]butanoic acid
SMILESCc1cc(C)c(S(=O)(=O)Nc2cccc(-c3ccc(C(=O)NC(C(=O)O)C(C)C)cc3)c2)c(C)c1
InChIInChI=1S/C27H30N2O5S/c1-16(2)24(27(31)32)28-26(30)21-11-9-20(10-12-21)22-7-6-8-23(15-22)29-35(33,34)25-18(4)13-17(3)14-19(25)5/h6-16,24,29H,1-5H3,(H,28,30)(H,31,32)
InChIKeyYBXWPRRFYKAKSD-UHFFFAOYSA-N
MW494.61 g/mol
LogP4.92
Rot. Bonds8

About 3-methyl-2-[[4-[3-[(2,4,6-trimethylphenyl)sulfonylamino]phenyl]benzoyl]amino]butanoic acid

3-methyl-2-[[4-[3-[(2,4,6-trimethylphenyl)sulfonylamino]phenyl]benzoyl]amino]butanoic acid (PubChem CID 68551521) has the molecular formula C27H30N2O5S and a molecular weight of 494.61 g/mol. Its IUPAC name is 3-methyl-2-[[4-[3-[(2,4,6-trimethylphenyl)sulfonylamino]phenyl]benzoyl]amino]butanoic acid.

Molecular Properties

Compound Name3-methyl-2-[[4-[3-[(2,4,6-trimethylphenyl)sulfonylamino]phenyl]benzoyl]amino]butanoic acid
PubChem CID68551521
Molecular FormulaC27H30N2O5S
Molecular Weight494.61 g/mol
Exact Mass494.19
IUPAC Name3-methyl-2-[[4-[3-[(2,4,6-trimethylphenyl)sulfonylamino]phenyl]benzoyl]amino]butanoic acid
SMILESCc1cc(C)c(S(=O)(=O)Nc2cccc(-c3ccc(C(=O)NC(C(=O)O)C(C)C)cc3)c2)c(C)c1
InChIInChI=1S/C27H30N2O5S/c1-16(2)24(27(31)32)28-26(30)21-11-9-20(10-12-21)22-7-6-8-23(15-22)29-35(33,34)25-18(4)13-17(3)14-19(25)5/h6-16,24,29H,1-5H3,(H,28,30)(H,31,32)
InChIKeyYBXWPRRFYKAKSD-UHFFFAOYSA-N
XLogP4.92
TPSA112.57 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.61
LogP ≤ 54.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 3-methyl-2-[[4-[3-[(2,4,6-trimethylphenyl)sulfonylamino]phenyl]benzoyl]amino]butanoic acid with MolForge

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Related Compounds

(2S)-2-[[4-[3-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]phenyl]benzoyl]amino]-3-methylbutanoic acid
CID 59174206
2-[[4-[3-[(4-chloro-2,5-dimethylphenyl)sulfonylamino]phenyl]benzoyl]amino]-3-phenylpropanoic acid
CID 68546581
(2S)-3-methyl-2-[[4-(2-methylpropylsulfamoyl)benzoyl]amino]butanoic acid
CID 119359662
4-methyl-N-(3-methylbutan-2-yl)-3-[(2,4,6-trimethylphenyl)sulfonylamino]benzamide
CID 43016594
2-[[3-(benzenesulfonamido)benzoyl]amino]-3-methylpentanoic acid
CID 119211489
(2S)-2-[(3,4-dimethylbenzoyl)amino]-3-methylbutanoic acid
CID 42255568
N-[1-[3-(dimethylsulfamoyl)anilino]-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide
CID 55343497
(2S)-2-[(4-carbamoylbenzoyl)amino]-3-methylbutanoic acid
CID 61137378
N-tert-butyl-4-[(2,4,6-trimethylphenyl)sulfonylamino]benzamide
CID 24663110
(2R)-3-methyl-2-[3-[(2,4,6-trimethylphenyl)sulfonylamino]propanoylamino]butanoic acid
CID 119369658
2-[[4-[3-[(4,5-dichlorothiophen-2-yl)sulfonylamino]phenyl]benzoyl]amino]-3-hydroxypropanoic acid
CID 68545776
3-[(3,5-dimethylphenyl)sulfamoyl]-N-propan-2-ylbenzamide
CID 109062181

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[[4-[3-[(2,4,6-trimethylphenyl)sulfonylamino]phenyl]benzoyl]amino]butanoic acid?
The IUPAC name of 3-methyl-2-[[4-[3-[(2,4,6-trimethylphenyl)sulfonylamino]phenyl]benzoyl]amino]butanoic acid (CID 68551521) is 3-methyl-2-[[4-[3-[(2,4,6-trimethylphenyl)sulfonylamino]phenyl]benzoyl]amino]butanoic acid.
What is the SMILES notation for 3-methyl-2-[[4-[3-[(2,4,6-trimethylphenyl)sulfonylamino]phenyl]benzoyl]amino]butanoic acid?
The canonical SMILES for 3-methyl-2-[[4-[3-[(2,4,6-trimethylphenyl)sulfonylamino]phenyl]benzoyl]amino]butanoic acid is Cc1cc(C)c(S(=O)(=O)Nc2cccc(-c3ccc(C(=O)NC(C(=O)O)C(C)C)cc3)c2)c(C)c1.
What is the InChIKey of 3-methyl-2-[[4-[3-[(2,4,6-trimethylphenyl)sulfonylamino]phenyl]benzoyl]amino]butanoic acid?
The InChIKey is YBXWPRRFYKAKSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N2O5S/c1-16(2)24(27(31)32)28-26(30)21-11-9-20(10-12-21)22-7-6-8-23(15-22)29-35(33,34)25-18(4)13-17(3)14-19(25)5/h6-16,24,29H,1-5H3,(H,28,30)(H,31,32).
What are the key properties of 3-methyl-2-[[4-[3-[(2,4,6-trimethylphenyl)sulfonylamino]phenyl]benzoyl]amino]butanoic acid?
3-methyl-2-[[4-[3-[(2,4,6-trimethylphenyl)sulfonylamino]phenyl]benzoyl]amino]butanoic acid has a molecular weight of 494.61 g/mol, XLogP of 4.92, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[[4-[3-[(2,4,6-trimethylphenyl)sulfonylamino]phenyl]benzoyl]amino]butanoic acid is sourced from PubChem (CID 68551521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).