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

C15H21NO4S — CID 64929959

IUPAC2-[4-[1-(2-methylpropylamino)-1-oxopropan-2-yl]sulfinylphenyl]acetic acid
SMILESCC(C)CNC(=O)C(C)S(=O)c1ccc(CC(=O)O)cc1
InChIInChI=1S/C15H21NO4S/c1-10(2)9-16-15(19)11(3)21(20)13-6-4-12(5-7-13)8-14(17)18/h4-7,10-11H,8-9H2,1-3H3,(H,16,19)(H,17,18)
InChIKeyFBUUGKRTNRQRIJ-UHFFFAOYSA-N
MW311.40 g/mol
LogP1.58
Rot. Bonds7

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

2-[4-[1-(2-methylpropylamino)-1-oxopropan-2-yl]sulfinylphenyl]acetic acid (PubChem CID 64929959) has the molecular formula C15H21NO4S and a molecular weight of 311.40 g/mol. Its IUPAC name is 2-[4-[1-(2-methylpropylamino)-1-oxopropan-2-yl]sulfinylphenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[1-(2-methylpropylamino)-1-oxopropan-2-yl]sulfinylphenyl]acetic acid
PubChem CID64929959
Molecular FormulaC15H21NO4S
Molecular Weight311.40 g/mol
Exact Mass311.12
IUPAC Name2-[4-[1-(2-methylpropylamino)-1-oxopropan-2-yl]sulfinylphenyl]acetic acid
SMILESCC(C)CNC(=O)C(C)S(=O)c1ccc(CC(=O)O)cc1
InChIInChI=1S/C15H21NO4S/c1-10(2)9-16-15(19)11(3)21(20)13-6-4-12(5-7-13)8-14(17)18/h4-7,10-11H,8-9H2,1-3H3,(H,16,19)(H,17,18)
InChIKeyFBUUGKRTNRQRIJ-UHFFFAOYSA-N
XLogP1.58
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.40
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-[1-(methylamino)-1-oxopropan-2-yl]sulfinylphenyl]acetic acid
CID 64927402
2-[4-[1-(methylcarbamoylamino)-1-oxopropan-2-yl]sulfinylphenyl]acetic acid
CID 64928384
2-[4-(2-methylpropylcarbamoylamino)phenyl]acetic acid
CID 61188287
2-[4-(1-cyanoethylsulfinyl)phenyl]acetic acid
CID 64928194
2-[4-[[[2-(2-methylpropylamino)-2-oxoethyl]amino]methyl]phenyl]acetic acid
CID 103263785
(2S)-N-(2-methylpropyl)-2-[(S)-thiophen-2-ylsulfinyl]propanamide
CID 97325285
3-(4-fluorophenyl)-2-methyl-N-(2-methylpropyl)propanamide
CID 48846361
3-[1-(2-methylpropylamino)-1-oxopropan-2-yl]sulfinylbutanoic acid
CID 66113496
2-(4-aminophenyl)-N-(2-methylpropyl)acetamide
CID 16776382
N-(2-methylpropyl)-2-(4-sulfanylphenyl)acetamide
CID 107019509
2-(4-amino-2-chlorophenyl)sulfinyl-N-(2-methylpropyl)propanamide
CID 81181954
2-[4-[[1-(methylamino)-1-oxopropan-2-yl]sulfamoyl]phenyl]acetic acid
CID 61464585

Frequently Asked Questions

What is the IUPAC name of 2-[4-[1-(2-methylpropylamino)-1-oxopropan-2-yl]sulfinylphenyl]acetic acid?
The IUPAC name of 2-[4-[1-(2-methylpropylamino)-1-oxopropan-2-yl]sulfinylphenyl]acetic acid (CID 64929959) is 2-[4-[1-(2-methylpropylamino)-1-oxopropan-2-yl]sulfinylphenyl]acetic acid.
What is the SMILES notation for 2-[4-[1-(2-methylpropylamino)-1-oxopropan-2-yl]sulfinylphenyl]acetic acid?
The canonical SMILES for 2-[4-[1-(2-methylpropylamino)-1-oxopropan-2-yl]sulfinylphenyl]acetic acid is CC(C)CNC(=O)C(C)S(=O)c1ccc(CC(=O)O)cc1.
What is the InChIKey of 2-[4-[1-(2-methylpropylamino)-1-oxopropan-2-yl]sulfinylphenyl]acetic acid?
The InChIKey is FBUUGKRTNRQRIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO4S/c1-10(2)9-16-15(19)11(3)21(20)13-6-4-12(5-7-13)8-14(17)18/h4-7,10-11H,8-9H2,1-3H3,(H,16,19)(H,17,18).
What are the key properties of 2-[4-[1-(2-methylpropylamino)-1-oxopropan-2-yl]sulfinylphenyl]acetic acid?
2-[4-[1-(2-methylpropylamino)-1-oxopropan-2-yl]sulfinylphenyl]acetic acid has a molecular weight of 311.40 g/mol, XLogP of 1.58, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[1-(2-methylpropylamino)-1-oxopropan-2-yl]sulfinylphenyl]acetic acid is sourced from PubChem (CID 64929959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).