2-[3-[methyl-[(4-methylsulfinylphenyl)methyl]amino]-3-oxopropyl]benzoic acid

C19H21NO4S — CID 120550891

IUPAC2-[3-[methyl-[(4-methylsulfinylphenyl)methyl]amino]-3-oxopropyl]benzoic acid
SMILESCN(Cc1ccc(S(C)=O)cc1)C(=O)CCc1ccccc1C(=O)O
InChIInChI=1S/C19H21NO4S/c1-20(13-14-7-10-16(11-8-14)25(2)24)18(21)12-9-15-5-3-4-6-17(15)19(22)23/h3-8,10-11H,9,12-13H2,1-2H3,(H,22,23)
InChIKeyVUISMENQOGOVSF-UHFFFAOYSA-N
MW359.45 g/mol
LogP2.71
Rot. Bonds7

About 2-[3-[methyl-[(4-methylsulfinylphenyl)methyl]amino]-3-oxopropyl]benzoic acid

2-[3-[methyl-[(4-methylsulfinylphenyl)methyl]amino]-3-oxopropyl]benzoic acid (PubChem CID 120550891) has the molecular formula C19H21NO4S and a molecular weight of 359.45 g/mol. Its IUPAC name is 2-[3-[methyl-[(4-methylsulfinylphenyl)methyl]amino]-3-oxopropyl]benzoic acid.

Molecular Properties

Compound Name2-[3-[methyl-[(4-methylsulfinylphenyl)methyl]amino]-3-oxopropyl]benzoic acid
PubChem CID120550891
Molecular FormulaC19H21NO4S
Molecular Weight359.45 g/mol
Exact Mass359.12
IUPAC Name2-[3-[methyl-[(4-methylsulfinylphenyl)methyl]amino]-3-oxopropyl]benzoic acid
SMILESCN(Cc1ccc(S(C)=O)cc1)C(=O)CCc1ccccc1C(=O)O
InChIInChI=1S/C19H21NO4S/c1-20(13-14-7-10-16(11-8-14)25(2)24)18(21)12-9-15-5-3-4-6-17(15)19(22)23/h3-8,10-11H,9,12-13H2,1-2H3,(H,22,23)
InChIKeyVUISMENQOGOVSF-UHFFFAOYSA-N
XLogP2.71
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.45
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(2-aminophenyl)-N-methyl-N-[(4-methylsulfinylphenyl)methyl]propanamide
CID 120611456
4-[[methyl-[3-(2-methylphenyl)propanoyl]amino]methyl]benzoic acid
CID 119225951
7-amino-N-methyl-N-[(4-methylsulfinylphenyl)methyl]heptanamide;hydrochloride
CID 119807762
3-(2-aminophenyl)-N-[(4-hydroxyphenyl)methyl]-N-methylpropanamide
CID 107272887
3-(2-bromophenyl)-N-[(4-fluorophenyl)methyl]-N-methylpropanamide
CID 55833951
2-[2-[3-methoxypropanoyl(methyl)amino]ethyl]benzoic acid
CID 113425626
2-[2-[methyl(3-methylsulfanylpropanoyl)amino]ethyl]benzoic acid
CID 104547060
3-(2-fluorophenyl)-N-methyl-N-(pyridin-4-ylmethyl)propanamide
CID 110724799
4-[3-[methyl-[(2-methylphenyl)methyl]amino]-3-oxopropyl]benzoic acid
CID 119179454
2-[[methyl-[(4-methylphenyl)methyl]amino]methyl]benzoic acid
CID 43473283
3-(2-bromophenyl)-N-[(2-bromophenyl)methyl]-N-methylpropanamide
CID 55833713
2-[[methyl(2-phenylethyl)amino]methyl]benzoic acid
CID 65486668

Frequently Asked Questions

What is the IUPAC name of 2-[3-[methyl-[(4-methylsulfinylphenyl)methyl]amino]-3-oxopropyl]benzoic acid?
The IUPAC name of 2-[3-[methyl-[(4-methylsulfinylphenyl)methyl]amino]-3-oxopropyl]benzoic acid (CID 120550891) is 2-[3-[methyl-[(4-methylsulfinylphenyl)methyl]amino]-3-oxopropyl]benzoic acid.
What is the SMILES notation for 2-[3-[methyl-[(4-methylsulfinylphenyl)methyl]amino]-3-oxopropyl]benzoic acid?
The canonical SMILES for 2-[3-[methyl-[(4-methylsulfinylphenyl)methyl]amino]-3-oxopropyl]benzoic acid is CN(Cc1ccc(S(C)=O)cc1)C(=O)CCc1ccccc1C(=O)O.
What is the InChIKey of 2-[3-[methyl-[(4-methylsulfinylphenyl)methyl]amino]-3-oxopropyl]benzoic acid?
The InChIKey is VUISMENQOGOVSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO4S/c1-20(13-14-7-10-16(11-8-14)25(2)24)18(21)12-9-15-5-3-4-6-17(15)19(22)23/h3-8,10-11H,9,12-13H2,1-2H3,(H,22,23).
What are the key properties of 2-[3-[methyl-[(4-methylsulfinylphenyl)methyl]amino]-3-oxopropyl]benzoic acid?
2-[3-[methyl-[(4-methylsulfinylphenyl)methyl]amino]-3-oxopropyl]benzoic acid has a molecular weight of 359.45 g/mol, XLogP of 2.71, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[methyl-[(4-methylsulfinylphenyl)methyl]amino]-3-oxopropyl]benzoic acid is sourced from PubChem (CID 120550891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).