2-[[4-(methylsulfonylmethyl)benzoyl]-propylamino]acetic acid

C14H19NO5S — CID 61012373

IUPAC2-[[4-(methylsulfonylmethyl)benzoyl]-propylamino]acetic acid
SMILESCCCN(CC(=O)O)C(=O)c1ccc(CS(C)(=O)=O)cc1
InChIInChI=1S/C14H19NO5S/c1-3-8-15(9-13(16)17)14(18)12-6-4-11(5-7-12)10-21(2,19)20/h4-7H,3,8-10H2,1-2H3,(H,16,17)
InChIKeySCGSPUUCGVXJBB-UHFFFAOYSA-N
MW313.38 g/mol
LogP1.17
Rot. Bonds7

About 2-[[4-(methylsulfonylmethyl)benzoyl]-propylamino]acetic acid

2-[[4-(methylsulfonylmethyl)benzoyl]-propylamino]acetic acid (PubChem CID 61012373) has the molecular formula C14H19NO5S and a molecular weight of 313.38 g/mol. Its IUPAC name is 2-[[4-(methylsulfonylmethyl)benzoyl]-propylamino]acetic acid.

Molecular Properties

Compound Name2-[[4-(methylsulfonylmethyl)benzoyl]-propylamino]acetic acid
PubChem CID61012373
Molecular FormulaC14H19NO5S
Molecular Weight313.38 g/mol
Exact Mass313.10
IUPAC Name2-[[4-(methylsulfonylmethyl)benzoyl]-propylamino]acetic acid
SMILESCCCN(CC(=O)O)C(=O)c1ccc(CS(C)(=O)=O)cc1
InChIInChI=1S/C14H19NO5S/c1-3-8-15(9-13(16)17)14(18)12-6-4-11(5-7-12)10-21(2,19)20/h4-7H,3,8-10H2,1-2H3,(H,16,17)
InChIKeySCGSPUUCGVXJBB-UHFFFAOYSA-N
XLogP1.17
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-benzyl-4-(methylsulfonylmethyl)-N-propylbenzamide
CID 78781600
2-[benzoyl(propyl)amino]acetic acid
CID 61011930
2-[(4-tert-butylbenzoyl)-propylamino]acetic acid
CID 61011522
2-[[4-(propan-2-yloxymethyl)benzoyl]-propylamino]acetic acid
CID 61013289
methyl 2-[ethyl-[4-(methylsulfonylmethyl)benzoyl]amino]acetate
CID 61383449
2-[[4-(butan-2-ylsulfamoyl)benzoyl]-propylamino]acetic acid
CID 119204732
2-[propyl-[3-(sulfamoylmethyl)benzoyl]amino]acetic acid
CID 119205518
2-[propyl-[4-(trifluoromethylsulfanyl)benzoyl]amino]acetic acid
CID 61012642
2-[2-(dimethylamino)ethyl-[4-(hydroxymethyl)benzoyl]amino]acetic acid
CID 107423647
2-[(4-chloro-3-fluorobenzoyl)-propylamino]acetic acid
CID 106703257
2-[(5-ethylfuran-2-carbonyl)-propylamino]acetic acid
CID 54898860
2-[2,3-dihydro-1-benzofuran-5-carbonyl(propyl)amino]acetic acid
CID 61013012

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(methylsulfonylmethyl)benzoyl]-propylamino]acetic acid?
The IUPAC name of 2-[[4-(methylsulfonylmethyl)benzoyl]-propylamino]acetic acid (CID 61012373) is 2-[[4-(methylsulfonylmethyl)benzoyl]-propylamino]acetic acid.
What is the SMILES notation for 2-[[4-(methylsulfonylmethyl)benzoyl]-propylamino]acetic acid?
The canonical SMILES for 2-[[4-(methylsulfonylmethyl)benzoyl]-propylamino]acetic acid is CCCN(CC(=O)O)C(=O)c1ccc(CS(C)(=O)=O)cc1.
What is the InChIKey of 2-[[4-(methylsulfonylmethyl)benzoyl]-propylamino]acetic acid?
The InChIKey is SCGSPUUCGVXJBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO5S/c1-3-8-15(9-13(16)17)14(18)12-6-4-11(5-7-12)10-21(2,19)20/h4-7H,3,8-10H2,1-2H3,(H,16,17).
What are the key properties of 2-[[4-(methylsulfonylmethyl)benzoyl]-propylamino]acetic acid?
2-[[4-(methylsulfonylmethyl)benzoyl]-propylamino]acetic acid has a molecular weight of 313.38 g/mol, XLogP of 1.17, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(methylsulfonylmethyl)benzoyl]-propylamino]acetic acid is sourced from PubChem (CID 61012373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).