3-[4-[[2-(methanesulfonamido)-2-methylpropanoyl]amino]phenyl]propanoic acid

C14H20N2O5S — CID 119252351

IUPAC3-[4-[[2-(methanesulfonamido)-2-methylpropanoyl]amino]phenyl]propanoic acid
SMILESCC(C)(NS(C)(=O)=O)C(=O)Nc1ccc(CCC(=O)O)cc1
InChIInChI=1S/C14H20N2O5S/c1-14(2,16-22(3,20)21)13(19)15-11-7-4-10(5-8-11)6-9-12(17)18/h4-5,7-8,16H,6,9H2,1-3H3,(H,15,19)(H,17,18)
InChIKeyBTAJREKGQOYMRE-UHFFFAOYSA-N
MW328.39 g/mol
LogP0.97
Rot. Bonds7

About 3-[4-[[2-(methanesulfonamido)-2-methylpropanoyl]amino]phenyl]propanoic acid

3-[4-[[2-(methanesulfonamido)-2-methylpropanoyl]amino]phenyl]propanoic acid (PubChem CID 119252351) has the molecular formula C14H20N2O5S and a molecular weight of 328.39 g/mol. Its IUPAC name is 3-[4-[[2-(methanesulfonamido)-2-methylpropanoyl]amino]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[[2-(methanesulfonamido)-2-methylpropanoyl]amino]phenyl]propanoic acid
PubChem CID119252351
Molecular FormulaC14H20N2O5S
Molecular Weight328.39 g/mol
Exact Mass328.11
IUPAC Name3-[4-[[2-(methanesulfonamido)-2-methylpropanoyl]amino]phenyl]propanoic acid
SMILESCC(C)(NS(C)(=O)=O)C(=O)Nc1ccc(CCC(=O)O)cc1
InChIInChI=1S/C14H20N2O5S/c1-14(2,16-22(3,20)21)13(19)15-11-7-4-10(5-8-11)6-9-12(17)18/h4-5,7-8,16H,6,9H2,1-3H3,(H,15,19)(H,17,18)
InChIKeyBTAJREKGQOYMRE-UHFFFAOYSA-N
XLogP0.97
TPSA112.57 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.39
LogP ≤ 50.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-[4-[[2-methyl-2-(2-methylphenyl)propanoyl]amino]phenyl]propanoic acid
CID 119252418
5-[4-(2,2-dimethylpropanoylamino)phenyl]pentanoic acid
CID 82260196
3-[4-[(2-methyl-2-thiophen-2-ylpropanoyl)amino]phenyl]propanoic acid
CID 119252211
3-[4-(carboniodidoylamino)phenyl]propanoic acid
CID 145154280
3-[4-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]phenyl]propanoic acid
CID 115340027
3-[[2-(methanesulfonamido)-2-methylpropanoyl]amino]benzoic acid
CID 119219579
3-[4-(prop-2-enylamino)phenyl]propanoic acid
CID 21163444
3-[4-[(4-acetamidophenyl)sulfonylamino]phenyl]propanoic acid
CID 17341594
3-[4-[3-[4-(methylsulfamoyl)phenyl]propanoylamino]phenyl]propanoic acid
CID 119252165
3-[4-[[2-(diethylsulfamoyl)acetyl]amino]phenyl]propanoic acid
CID 119252347
3-[4-(sulfamoylamino)phenyl]propanoic acid
CID 114959005
3-[4-(carbamothioylamino)phenyl]propanoic acid
CID 23224886

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[2-(methanesulfonamido)-2-methylpropanoyl]amino]phenyl]propanoic acid?
The IUPAC name of 3-[4-[[2-(methanesulfonamido)-2-methylpropanoyl]amino]phenyl]propanoic acid (CID 119252351) is 3-[4-[[2-(methanesulfonamido)-2-methylpropanoyl]amino]phenyl]propanoic acid.
What is the SMILES notation for 3-[4-[[2-(methanesulfonamido)-2-methylpropanoyl]amino]phenyl]propanoic acid?
The canonical SMILES for 3-[4-[[2-(methanesulfonamido)-2-methylpropanoyl]amino]phenyl]propanoic acid is CC(C)(NS(C)(=O)=O)C(=O)Nc1ccc(CCC(=O)O)cc1.
What is the InChIKey of 3-[4-[[2-(methanesulfonamido)-2-methylpropanoyl]amino]phenyl]propanoic acid?
The InChIKey is BTAJREKGQOYMRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O5S/c1-14(2,16-22(3,20)21)13(19)15-11-7-4-10(5-8-11)6-9-12(17)18/h4-5,7-8,16H,6,9H2,1-3H3,(H,15,19)(H,17,18).
What are the key properties of 3-[4-[[2-(methanesulfonamido)-2-methylpropanoyl]amino]phenyl]propanoic acid?
3-[4-[[2-(methanesulfonamido)-2-methylpropanoyl]amino]phenyl]propanoic acid has a molecular weight of 328.39 g/mol, XLogP of 0.97, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[2-(methanesulfonamido)-2-methylpropanoyl]amino]phenyl]propanoic acid is sourced from PubChem (CID 119252351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).