2-[4-[1-(methylamino)-1-oxopropan-2-yl]sulfinylphenyl]acetic acid

C12H15NO4S — CID 64927402

IUPAC2-[4-[1-(methylamino)-1-oxopropan-2-yl]sulfinylphenyl]acetic acid
SMILESCNC(=O)C(C)S(=O)c1ccc(CC(=O)O)cc1
InChIInChI=1S/C12H15NO4S/c1-8(12(16)13-2)18(17)10-5-3-9(4-6-10)7-11(14)15/h3-6,8H,7H2,1-2H3,(H,13,16)(H,14,15)
InChIKeyLCKPGFSTFVMJAB-UHFFFAOYSA-N
MW269.32 g/mol
LogP0.56
Rot. Bonds5

About 2-[4-[1-(methylamino)-1-oxopropan-2-yl]sulfinylphenyl]acetic acid

2-[4-[1-(methylamino)-1-oxopropan-2-yl]sulfinylphenyl]acetic acid (PubChem CID 64927402) has the molecular formula C12H15NO4S and a molecular weight of 269.32 g/mol. Its IUPAC name is 2-[4-[1-(methylamino)-1-oxopropan-2-yl]sulfinylphenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[1-(methylamino)-1-oxopropan-2-yl]sulfinylphenyl]acetic acid
PubChem CID64927402
Molecular FormulaC12H15NO4S
Molecular Weight269.32 g/mol
Exact Mass269.07
IUPAC Name2-[4-[1-(methylamino)-1-oxopropan-2-yl]sulfinylphenyl]acetic acid
SMILESCNC(=O)C(C)S(=O)c1ccc(CC(=O)O)cc1
InChIInChI=1S/C12H15NO4S/c1-8(12(16)13-2)18(17)10-5-3-9(4-6-10)7-11(14)15/h3-6,8H,7H2,1-2H3,(H,13,16)(H,14,15)
InChIKeyLCKPGFSTFVMJAB-UHFFFAOYSA-N
XLogP0.56
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.32
LogP ≤ 50.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-[1-(methylcarbamoylamino)-1-oxopropan-2-yl]sulfinylphenyl]acetic acid
CID 64928384
2-[4-[1-(2-methylpropylamino)-1-oxopropan-2-yl]sulfinylphenyl]acetic acid
CID 64929959
2-[4-(1-cyanoethylsulfinyl)phenyl]acetic acid
CID 64928194
2-[4-[[1-(methylamino)-1-oxopropan-2-yl]sulfamoyl]phenyl]acetic acid
CID 61464585
2-[4-[[methyl-[2-methyl-3-(methylamino)-3-oxopropyl]amino]methyl]phenyl]acetic acid
CID 106916306
4-[1-(methylcarbamoylamino)-1-oxopropan-2-yl]sulfinylbenzoic acid
CID 60709349
2-(3-aminophenyl)sulfinyl-N-methylpropanamide
CID 81181250
2-[4-(1-hydroxyethyl)phenyl]acetic acid
CID 71406306
4-[1-oxo-1-(pentan-3-ylamino)propan-2-yl]sulfinylbenzoic acid
CID 60982613
2-[4-(2-methylpropylcarbamoylamino)phenyl]acetic acid
CID 61188287
2-(4-fluorophenyl)sulfinyl-N-propan-2-ylpropanamide
CID 63791044
2-[4-[[2-(carbamoylamino)-3-methylbutanoyl]amino]phenyl]acetic acid
CID 43358520

Frequently Asked Questions

What is the IUPAC name of 2-[4-[1-(methylamino)-1-oxopropan-2-yl]sulfinylphenyl]acetic acid?
The IUPAC name of 2-[4-[1-(methylamino)-1-oxopropan-2-yl]sulfinylphenyl]acetic acid (CID 64927402) is 2-[4-[1-(methylamino)-1-oxopropan-2-yl]sulfinylphenyl]acetic acid.
What is the SMILES notation for 2-[4-[1-(methylamino)-1-oxopropan-2-yl]sulfinylphenyl]acetic acid?
The canonical SMILES for 2-[4-[1-(methylamino)-1-oxopropan-2-yl]sulfinylphenyl]acetic acid is CNC(=O)C(C)S(=O)c1ccc(CC(=O)O)cc1.
What is the InChIKey of 2-[4-[1-(methylamino)-1-oxopropan-2-yl]sulfinylphenyl]acetic acid?
The InChIKey is LCKPGFSTFVMJAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO4S/c1-8(12(16)13-2)18(17)10-5-3-9(4-6-10)7-11(14)15/h3-6,8H,7H2,1-2H3,(H,13,16)(H,14,15).
What are the key properties of 2-[4-[1-(methylamino)-1-oxopropan-2-yl]sulfinylphenyl]acetic acid?
2-[4-[1-(methylamino)-1-oxopropan-2-yl]sulfinylphenyl]acetic acid has a molecular weight of 269.32 g/mol, XLogP of 0.56, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[1-(methylamino)-1-oxopropan-2-yl]sulfinylphenyl]acetic acid is sourced from PubChem (CID 64927402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).