2-[(2-methyl-5-methylsulfonylbenzoyl)amino]-2-phenylbutanoic acid

C19H21NO5S — CID 119201738

IUPAC2-[(2-methyl-5-methylsulfonylbenzoyl)amino]-2-phenylbutanoic acid
SMILESCCC(NC(=O)c1cc(S(C)(=O)=O)ccc1C)(C(=O)O)c1ccccc1
InChIInChI=1S/C19H21NO5S/c1-4-19(18(22)23,14-8-6-5-7-9-14)20-17(21)16-12-15(26(3,24)25)11-10-13(16)2/h5-12H,4H2,1-3H3,(H,20,21)(H,22,23)
InChIKeyDWFKDJYSASECAO-UHFFFAOYSA-N
MW375.45 g/mol
LogP2.52
Rot. Bonds6

About 2-[(2-methyl-5-methylsulfonylbenzoyl)amino]-2-phenylbutanoic acid

2-[(2-methyl-5-methylsulfonylbenzoyl)amino]-2-phenylbutanoic acid (PubChem CID 119201738) has the molecular formula C19H21NO5S and a molecular weight of 375.45 g/mol. Its IUPAC name is 2-[(2-methyl-5-methylsulfonylbenzoyl)amino]-2-phenylbutanoic acid.

Molecular Properties

Compound Name2-[(2-methyl-5-methylsulfonylbenzoyl)amino]-2-phenylbutanoic acid
PubChem CID119201738
Molecular FormulaC19H21NO5S
Molecular Weight375.45 g/mol
Exact Mass375.11
IUPAC Name2-[(2-methyl-5-methylsulfonylbenzoyl)amino]-2-phenylbutanoic acid
SMILESCCC(NC(=O)c1cc(S(C)(=O)=O)ccc1C)(C(=O)O)c1ccccc1
InChIInChI=1S/C19H21NO5S/c1-4-19(18(22)23,14-8-6-5-7-9-14)20-17(21)16-12-15(26(3,24)25)11-10-13(16)2/h5-12H,4H2,1-3H3,(H,20,21)(H,22,23)
InChIKeyDWFKDJYSASECAO-UHFFFAOYSA-N
XLogP2.52
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.45
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[3-(aminomethyl)pentan-3-yl]-2-methyl-5-methylsulfonylbenzamide
CID 119570598
N-benzhydryl-2-methyl-5-methylsulfonylbenzamide
CID 27254371
2-[(5-methyl-1H-pyrazole-3-carbonyl)amino]-2-phenylbutanoic acid
CID 119201770
(2S)-2-[[3-(methylsulfonylmethyl)benzoyl]amino]-2-phenylbutanoic acid
CID 97233913
N-(2,6-diethylphenyl)-2-methyl-5-methylsulfonylbenzamide
CID 26880459
5-(benzylsulfamoyl)-2-methyl-N-(2-methylbutan-2-yl)benzamide
CID 46554762
2-[(5-methyl-4-sulfamoylfuran-2-carbonyl)amino]-2-phenylbutanoic acid
CID 119202013
2-[[(2-methyl-5-methylsulfonylbenzoyl)amino]methyl]butanoic acid
CID 65217875
2-methyl-N-[2-(2-methylpropanoylamino)ethyl]-5-methylsulfonylbenzamide
CID 78779008
(2S)-2-hydroxy-4-[(2-methyl-5-methylsulfonylbenzoyl)amino]butanoic acid
CID 107834458
N-(1-amino-2-cyclopropylpropan-2-yl)-2-methyl-5-methylsulfonylbenzamide;hydrochloride
CID 119574388
N-[(2S)-2-hydroxypropyl]-2-methyl-5-methylsulfonylbenzamide
CID 83029859

Frequently Asked Questions

What is the IUPAC name of 2-[(2-methyl-5-methylsulfonylbenzoyl)amino]-2-phenylbutanoic acid?
The IUPAC name of 2-[(2-methyl-5-methylsulfonylbenzoyl)amino]-2-phenylbutanoic acid (CID 119201738) is 2-[(2-methyl-5-methylsulfonylbenzoyl)amino]-2-phenylbutanoic acid.
What is the SMILES notation for 2-[(2-methyl-5-methylsulfonylbenzoyl)amino]-2-phenylbutanoic acid?
The canonical SMILES for 2-[(2-methyl-5-methylsulfonylbenzoyl)amino]-2-phenylbutanoic acid is CCC(NC(=O)c1cc(S(C)(=O)=O)ccc1C)(C(=O)O)c1ccccc1.
What is the InChIKey of 2-[(2-methyl-5-methylsulfonylbenzoyl)amino]-2-phenylbutanoic acid?
The InChIKey is DWFKDJYSASECAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO5S/c1-4-19(18(22)23,14-8-6-5-7-9-14)20-17(21)16-12-15(26(3,24)25)11-10-13(16)2/h5-12H,4H2,1-3H3,(H,20,21)(H,22,23).
What are the key properties of 2-[(2-methyl-5-methylsulfonylbenzoyl)amino]-2-phenylbutanoic acid?
2-[(2-methyl-5-methylsulfonylbenzoyl)amino]-2-phenylbutanoic acid has a molecular weight of 375.45 g/mol, XLogP of 2.52, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methyl-5-methylsulfonylbenzoyl)amino]-2-phenylbutanoic acid is sourced from PubChem (CID 119201738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).