4-methyl-4-[[4-(methylsulfonylmethyl)benzoyl]amino]pentanoic acid

C15H21NO5S — CID 119203601

IUPAC4-methyl-4-[[4-(methylsulfonylmethyl)benzoyl]amino]pentanoic acid
SMILESCC(C)(CCC(=O)O)NC(=O)c1ccc(CS(C)(=O)=O)cc1
InChIInChI=1S/C15H21NO5S/c1-15(2,9-8-13(17)18)16-14(19)12-6-4-11(5-7-12)10-22(3,20)21/h4-7H,8-10H2,1-3H3,(H,16,19)(H,17,18)
InChIKeyHUNUCAYABIFWNT-UHFFFAOYSA-N
MW327.40 g/mol
LogP1.60
Rot. Bonds7

About 4-methyl-4-[[4-(methylsulfonylmethyl)benzoyl]amino]pentanoic acid

4-methyl-4-[[4-(methylsulfonylmethyl)benzoyl]amino]pentanoic acid (PubChem CID 119203601) has the molecular formula C15H21NO5S and a molecular weight of 327.40 g/mol. Its IUPAC name is 4-methyl-4-[[4-(methylsulfonylmethyl)benzoyl]amino]pentanoic acid.

Molecular Properties

Compound Name4-methyl-4-[[4-(methylsulfonylmethyl)benzoyl]amino]pentanoic acid
PubChem CID119203601
Molecular FormulaC15H21NO5S
Molecular Weight327.40 g/mol
Exact Mass327.11
IUPAC Name4-methyl-4-[[4-(methylsulfonylmethyl)benzoyl]amino]pentanoic acid
SMILESCC(C)(CCC(=O)O)NC(=O)c1ccc(CS(C)(=O)=O)cc1
InChIInChI=1S/C15H21NO5S/c1-15(2,9-8-13(17)18)16-14(19)12-6-4-11(5-7-12)10-22(3,20)21/h4-7H,8-10H2,1-3H3,(H,16,19)(H,17,18)
InChIKeyHUNUCAYABIFWNT-UHFFFAOYSA-N
XLogP1.60
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.40
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[4-(hydroxymethyl)benzoyl]amino]-4-methylpentanoic acid
CID 62041548
4-methyl-4-[(4-propan-2-ylsulfonylbenzoyl)amino]pentanoic acid
CID 119203959
4-[[4-(ethylsulfamoyl)benzoyl]amino]-4-methylpentanoic acid
CID 119204037
4-[[4-(dimethylamino)benzoyl]amino]-4-methylpentanoic acid
CID 62044369
4-[(4-acetamidobenzoyl)amino]-4-methylpentanoic acid
CID 62042412
4-methyl-4-(pyridine-4-carbonylamino)pentanoic acid
CID 62043256
4-methyl-4-[[3-(sulfamoylmethyl)benzoyl]amino]pentanoic acid
CID 119204515
N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-4-(methylsulfonylmethyl)benzamide
CID 103890885
4-methyl-4-[(1-methylsulfonyl-3,4-dihydro-2H-quinoline-6-carbonyl)amino]pentanoic acid
CID 119203628
4-methyl-4-(naphthalene-2-carbonylamino)pentanoic acid
CID 62041314
4-[(3,5-dimethylbenzoyl)amino]-4-methylpentanoic acid
CID 62041965
4-[(4-chloro-3-methylbenzoyl)amino]-4-methylpentanoic acid
CID 112701096

Frequently Asked Questions

What is the IUPAC name of 4-methyl-4-[[4-(methylsulfonylmethyl)benzoyl]amino]pentanoic acid?
The IUPAC name of 4-methyl-4-[[4-(methylsulfonylmethyl)benzoyl]amino]pentanoic acid (CID 119203601) is 4-methyl-4-[[4-(methylsulfonylmethyl)benzoyl]amino]pentanoic acid.
What is the SMILES notation for 4-methyl-4-[[4-(methylsulfonylmethyl)benzoyl]amino]pentanoic acid?
The canonical SMILES for 4-methyl-4-[[4-(methylsulfonylmethyl)benzoyl]amino]pentanoic acid is CC(C)(CCC(=O)O)NC(=O)c1ccc(CS(C)(=O)=O)cc1.
What is the InChIKey of 4-methyl-4-[[4-(methylsulfonylmethyl)benzoyl]amino]pentanoic acid?
The InChIKey is HUNUCAYABIFWNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO5S/c1-15(2,9-8-13(17)18)16-14(19)12-6-4-11(5-7-12)10-22(3,20)21/h4-7H,8-10H2,1-3H3,(H,16,19)(H,17,18).
What are the key properties of 4-methyl-4-[[4-(methylsulfonylmethyl)benzoyl]amino]pentanoic acid?
4-methyl-4-[[4-(methylsulfonylmethyl)benzoyl]amino]pentanoic acid has a molecular weight of 327.40 g/mol, XLogP of 1.60, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-4-[[4-(methylsulfonylmethyl)benzoyl]amino]pentanoic acid is sourced from PubChem (CID 119203601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).