3-acetamido-3-(4-methylsulfonyloxyphenyl)propanoic acid

C12H15NO6S — CID 23034078

IUPAC3-acetamido-3-(4-methylsulfonyloxyphenyl)propanoic acid
SMILESCC(=O)NC(CC(=O)O)c1ccc(OS(C)(=O)=O)cc1
InChIInChI=1S/C12H15NO6S/c1-8(14)13-11(7-12(15)16)9-3-5-10(6-4-9)19-20(2,17)18/h3-6,11H,7H2,1-2H3,(H,13,14)(H,15,16)
InChIKeyNTMFNPGASXKWER-UHFFFAOYSA-N
MW301.32 g/mol
LogP0.68
Rot. Bonds6

About 3-acetamido-3-(4-methylsulfonyloxyphenyl)propanoic acid

3-acetamido-3-(4-methylsulfonyloxyphenyl)propanoic acid (PubChem CID 23034078) has the molecular formula C12H15NO6S and a molecular weight of 301.32 g/mol. Its IUPAC name is 3-acetamido-3-(4-methylsulfonyloxyphenyl)propanoic acid.

Molecular Properties

Compound Name3-acetamido-3-(4-methylsulfonyloxyphenyl)propanoic acid
PubChem CID23034078
Molecular FormulaC12H15NO6S
Molecular Weight301.32 g/mol
Exact Mass301.06
IUPAC Name3-acetamido-3-(4-methylsulfonyloxyphenyl)propanoic acid
SMILESCC(=O)NC(CC(=O)O)c1ccc(OS(C)(=O)=O)cc1
InChIInChI=1S/C12H15NO6S/c1-8(14)13-11(7-12(15)16)9-3-5-10(6-4-9)19-20(2,17)18/h3-6,11H,7H2,1-2H3,(H,13,14)(H,15,16)
InChIKeyNTMFNPGASXKWER-UHFFFAOYSA-N
XLogP0.68
TPSA109.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.32
LogP ≤ 50.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

(3S)-3-acetamido-3-(4-ethoxyphenyl)propanoic acid
CID 686146
(3R)-3-acetamido-3-(4-methylphenyl)propanoic acid
CID 25323198
3-acetamido-3-(4-phenylphenyl)propanoic acid
CID 63649905
(3S)-3-acetamido-3-(4-methoxyphenyl)-N-methylsulfonylpropanamide
CID 95133505
3-(methanesulfonamido)-3-(4-methoxyphenyl)propanoic acid
CID 112509655
propan-2-yl 2-acetamido-2-(4-methylsulfonyloxyphenyl)acetate
CID 23034230
ethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-methylsulfonyloxyphenyl)propanoate
CID 87297630
(3R)-3-acetamido-3-(3,5-dimethoxyphenyl)propanoic acid
CID 63650220
2-acetamido-2-(4-methoxyphenyl)ethanesulfonic acid
CID 11380284
benzyl 3-(benzylamino)-3-(4-methylsulfonyloxyphenyl)propanoate
CID 87297128
3-(4-methoxyphenyl)-3-[(4-methylsulfonylbenzoyl)amino]propanoic acid
CID 45436828
(3R)-3-acetamido-3-(4-ethoxyphenyl)propanoate
CID 6921315

Frequently Asked Questions

What is the IUPAC name of 3-acetamido-3-(4-methylsulfonyloxyphenyl)propanoic acid?
The IUPAC name of 3-acetamido-3-(4-methylsulfonyloxyphenyl)propanoic acid (CID 23034078) is 3-acetamido-3-(4-methylsulfonyloxyphenyl)propanoic acid.
What is the SMILES notation for 3-acetamido-3-(4-methylsulfonyloxyphenyl)propanoic acid?
The canonical SMILES for 3-acetamido-3-(4-methylsulfonyloxyphenyl)propanoic acid is CC(=O)NC(CC(=O)O)c1ccc(OS(C)(=O)=O)cc1.
What is the InChIKey of 3-acetamido-3-(4-methylsulfonyloxyphenyl)propanoic acid?
The InChIKey is NTMFNPGASXKWER-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO6S/c1-8(14)13-11(7-12(15)16)9-3-5-10(6-4-9)19-20(2,17)18/h3-6,11H,7H2,1-2H3,(H,13,14)(H,15,16).
What are the key properties of 3-acetamido-3-(4-methylsulfonyloxyphenyl)propanoic acid?
3-acetamido-3-(4-methylsulfonyloxyphenyl)propanoic acid has a molecular weight of 301.32 g/mol, XLogP of 0.68, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetamido-3-(4-methylsulfonyloxyphenyl)propanoic acid is sourced from PubChem (CID 23034078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).