4-[(4-ethyl-3-methylsulfonylbenzoyl)-methylamino]butanoic acid

C15H21NO5S — CID 120513958

IUPAC4-[(4-ethyl-3-methylsulfonylbenzoyl)-methylamino]butanoic acid
SMILESCCc1ccc(C(=O)N(C)CCCC(=O)O)cc1S(C)(=O)=O
InChIInChI=1S/C15H21NO5S/c1-4-11-7-8-12(10-13(11)22(3,20)21)15(19)16(2)9-5-6-14(17)18/h7-8,10H,4-6,9H2,1-3H3,(H,17,18)
InChIKeyACTGEOJOOYGBND-UHFFFAOYSA-N
MW327.40 g/mol
LogP1.59
Rot. Bonds7

About 4-[(4-ethyl-3-methylsulfonylbenzoyl)-methylamino]butanoic acid

4-[(4-ethyl-3-methylsulfonylbenzoyl)-methylamino]butanoic acid (PubChem CID 120513958) has the molecular formula C15H21NO5S and a molecular weight of 327.40 g/mol. Its IUPAC name is 4-[(4-ethyl-3-methylsulfonylbenzoyl)-methylamino]butanoic acid.

Molecular Properties

Compound Name4-[(4-ethyl-3-methylsulfonylbenzoyl)-methylamino]butanoic acid
PubChem CID120513958
Molecular FormulaC15H21NO5S
Molecular Weight327.40 g/mol
Exact Mass327.11
IUPAC Name4-[(4-ethyl-3-methylsulfonylbenzoyl)-methylamino]butanoic acid
SMILESCCc1ccc(C(=O)N(C)CCCC(=O)O)cc1S(C)(=O)=O
InChIInChI=1S/C15H21NO5S/c1-4-11-7-8-12(10-13(11)22(3,20)21)15(19)16(2)9-5-6-14(17)18/h7-8,10H,4-6,9H2,1-3H3,(H,17,18)
InChIKeyACTGEOJOOYGBND-UHFFFAOYSA-N
XLogP1.59
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.40
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

7-[(4-ethyl-3-methylsulfonylbenzoyl)amino]heptanoic acid
CID 120524109
4-ethyl-3-methylsulfonylbenzoic acid
CID 22597779
2-[(4-ethyl-3-methylsulfonylbenzoyl)-(2-phenylethyl)amino]acetic acid
CID 120540574
4-[(3-chloro-4-iodobenzoyl)-methylamino]butanoic acid
CID 103803012
4-[1,3-benzodioxole-5-carbonyl(methyl)amino]butanoic acid
CID 43090104
4-[(4-acetylbenzoyl)-methylamino]butanoic acid
CID 119172709
4-[8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaene-3-carbonyl(methyl)amino]butanoic acid
CID 120513841
1-[(4-ethyl-3-methylsulfonylbenzoyl)-methylamino]cyclohexane-1-carboxylic acid
CID 120540486
4-[1H-indole-6-carbonyl(methyl)amino]butanoic acid
CID 63749646
6-[[4-(dipropylsulfamoyl)benzoyl]-methylamino]hexanoic acid
CID 166922498
4-[methyl-(3-oxo-4H-1,4-benzothiazine-6-carbonyl)amino]butanoic acid
CID 43172408
3-[(4-ethylbenzoyl)-methylamino]propanoic acid
CID 60989059

Frequently Asked Questions

What is the IUPAC name of 4-[(4-ethyl-3-methylsulfonylbenzoyl)-methylamino]butanoic acid?
The IUPAC name of 4-[(4-ethyl-3-methylsulfonylbenzoyl)-methylamino]butanoic acid (CID 120513958) is 4-[(4-ethyl-3-methylsulfonylbenzoyl)-methylamino]butanoic acid.
What is the SMILES notation for 4-[(4-ethyl-3-methylsulfonylbenzoyl)-methylamino]butanoic acid?
The canonical SMILES for 4-[(4-ethyl-3-methylsulfonylbenzoyl)-methylamino]butanoic acid is CCc1ccc(C(=O)N(C)CCCC(=O)O)cc1S(C)(=O)=O.
What is the InChIKey of 4-[(4-ethyl-3-methylsulfonylbenzoyl)-methylamino]butanoic acid?
The InChIKey is ACTGEOJOOYGBND-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO5S/c1-4-11-7-8-12(10-13(11)22(3,20)21)15(19)16(2)9-5-6-14(17)18/h7-8,10H,4-6,9H2,1-3H3,(H,17,18).
What are the key properties of 4-[(4-ethyl-3-methylsulfonylbenzoyl)-methylamino]butanoic acid?
4-[(4-ethyl-3-methylsulfonylbenzoyl)-methylamino]butanoic acid has a molecular weight of 327.40 g/mol, XLogP of 1.59, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-ethyl-3-methylsulfonylbenzoyl)-methylamino]butanoic acid is sourced from PubChem (CID 120513958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).