3-[ethyl-[4-(methanesulfonamido)benzoyl]amino]propanoic acid

C13H18N2O5S — CID 61008573

IUPAC3-[ethyl-[4-(methanesulfonamido)benzoyl]amino]propanoic acid
SMILESCCN(CCC(=O)O)C(=O)c1ccc(NS(C)(=O)=O)cc1
InChIInChI=1S/C13H18N2O5S/c1-3-15(9-8-12(16)17)13(18)10-4-6-11(7-5-10)14-21(2,19)20/h4-7,14H,3,8-9H2,1-2H3,(H,16,17)
InChIKeyYRKVCDBIJSTKIY-UHFFFAOYSA-N
MW314.36 g/mol
LogP0.99
Rot. Bonds7

About 3-[ethyl-[4-(methanesulfonamido)benzoyl]amino]propanoic acid

3-[ethyl-[4-(methanesulfonamido)benzoyl]amino]propanoic acid (PubChem CID 61008573) has the molecular formula C13H18N2O5S and a molecular weight of 314.36 g/mol. Its IUPAC name is 3-[ethyl-[4-(methanesulfonamido)benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[ethyl-[4-(methanesulfonamido)benzoyl]amino]propanoic acid
PubChem CID61008573
Molecular FormulaC13H18N2O5S
Molecular Weight314.36 g/mol
Exact Mass314.09
IUPAC Name3-[ethyl-[4-(methanesulfonamido)benzoyl]amino]propanoic acid
SMILESCCN(CCC(=O)O)C(=O)c1ccc(NS(C)(=O)=O)cc1
InChIInChI=1S/C13H18N2O5S/c1-3-15(9-8-12(16)17)13(18)10-4-6-11(7-5-10)14-21(2,19)20/h4-7,14H,3,8-9H2,1-2H3,(H,16,17)
InChIKeyYRKVCDBIJSTKIY-UHFFFAOYSA-N
XLogP0.99
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.36
LogP ≤ 50.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-butyl-N-ethyl-4-(methanesulfonamido)benzamide
CID 35825214
3-[[4-(diethylcarbamoyl)benzoyl]-ethylamino]propanoic acid
CID 120685979
3-[ethyl-(4-fluorobenzoyl)amino]propanoic acid
CID 61006685
3-[(4-bromobenzoyl)-ethylamino]propanoic acid
CID 61007317
3-[(4-cyanobenzoyl)-ethylamino]propanoic acid
CID 54899068
3-[[4-(butan-2-ylsulfamoyl)benzoyl]-ethylamino]propanoic acid
CID 119190814
N,N-diethyl-4-(propylsulfonylamino)benzamide
CID 60640578
3-[ethyl-[4-(prop-2-ynylsulfamoyl)benzoyl]amino]propanoic acid
CID 119191082
3-[ethyl-(4-propan-2-yloxybenzoyl)amino]propanoic acid
CID 61007975
3-[ethyl-[4-[(4-methylphenyl)sulfonylmethyl]benzoyl]amino]propanoic acid
CID 119191122
2-[cyclopropyl-[4-(methanesulfonamido)benzoyl]amino]acetic acid
CID 60826728
N-(2-aminoethyl)-4-(methanesulfonamido)-N-(2-phenylethyl)benzamide;hydrochloride
CID 120884759

Frequently Asked Questions

What is the IUPAC name of 3-[ethyl-[4-(methanesulfonamido)benzoyl]amino]propanoic acid?
The IUPAC name of 3-[ethyl-[4-(methanesulfonamido)benzoyl]amino]propanoic acid (CID 61008573) is 3-[ethyl-[4-(methanesulfonamido)benzoyl]amino]propanoic acid.
What is the SMILES notation for 3-[ethyl-[4-(methanesulfonamido)benzoyl]amino]propanoic acid?
The canonical SMILES for 3-[ethyl-[4-(methanesulfonamido)benzoyl]amino]propanoic acid is CCN(CCC(=O)O)C(=O)c1ccc(NS(C)(=O)=O)cc1.
What is the InChIKey of 3-[ethyl-[4-(methanesulfonamido)benzoyl]amino]propanoic acid?
The InChIKey is YRKVCDBIJSTKIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O5S/c1-3-15(9-8-12(16)17)13(18)10-4-6-11(7-5-10)14-21(2,19)20/h4-7,14H,3,8-9H2,1-2H3,(H,16,17).
What are the key properties of 3-[ethyl-[4-(methanesulfonamido)benzoyl]amino]propanoic acid?
3-[ethyl-[4-(methanesulfonamido)benzoyl]amino]propanoic acid has a molecular weight of 314.36 g/mol, XLogP of 0.99, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[ethyl-[4-(methanesulfonamido)benzoyl]amino]propanoic acid is sourced from PubChem (CID 61008573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).