2-[1-(2,5-dimethylanilino)-1-oxopropan-2-yl]sulfanylbutanoic acid

C15H21NO3S — CID 82180582

IUPAC2-[1-(2,5-dimethylanilino)-1-oxopropan-2-yl]sulfanylbutanoic acid
SMILESCCC(SC(C)C(=O)Nc1cc(C)ccc1C)C(=O)O
InChIInChI=1S/C15H21NO3S/c1-5-13(15(18)19)20-11(4)14(17)16-12-8-9(2)6-7-10(12)3/h6-8,11,13H,5H2,1-4H3,(H,16,17)(H,18,19)
InChIKeyVRRAZQKZUFWBAV-UHFFFAOYSA-N
MW295.40 g/mol
LogP3.23
Rot. Bonds6

About 2-[1-(2,5-dimethylanilino)-1-oxopropan-2-yl]sulfanylbutanoic acid

2-[1-(2,5-dimethylanilino)-1-oxopropan-2-yl]sulfanylbutanoic acid (PubChem CID 82180582) has the molecular formula C15H21NO3S and a molecular weight of 295.40 g/mol. Its IUPAC name is 2-[1-(2,5-dimethylanilino)-1-oxopropan-2-yl]sulfanylbutanoic acid.

Molecular Properties

Compound Name2-[1-(2,5-dimethylanilino)-1-oxopropan-2-yl]sulfanylbutanoic acid
PubChem CID82180582
Molecular FormulaC15H21NO3S
Molecular Weight295.40 g/mol
Exact Mass295.12
IUPAC Name2-[1-(2,5-dimethylanilino)-1-oxopropan-2-yl]sulfanylbutanoic acid
SMILESCCC(SC(C)C(=O)Nc1cc(C)ccc1C)C(=O)O
InChIInChI=1S/C15H21NO3S/c1-5-13(15(18)19)20-11(4)14(17)16-12-8-9(2)6-7-10(12)3/h6-8,11,13H,5H2,1-4H3,(H,16,17)(H,18,19)
InChIKeyVRRAZQKZUFWBAV-UHFFFAOYSA-N
XLogP3.23
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.40
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-N-(2,5-dimethylphenyl)-2-(2,4-dimethylphenyl)sulfanylpropanamide
CID 8734713
2-(2-aminoethylsulfanyl)-N-(2,5-dimethylphenyl)propanamide
CID 82179912
2-(cyanomethylsulfanyl)-N-(2,5-dimethylphenyl)propanamide
CID 82180831
(2S,3R)-N-(2,5-dimethylphenyl)-3-methyl-2-phenylpentanamide
CID 8712534
2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-(2,5-dimethylphenyl)butanamide
CID 23858516
2-amino-N-(2,5-dimethylphenyl)-4-methylpentanamide
CID 24690389
2-chloro-N-(2,5-dimethylphenyl)propanamide
CID 25218955
2-[(2,5-dimethylphenyl)carbamoyloxy]butanoic acid
CID 175493972
2-(3-cyanopropylsulfanyl)-N-(2,5-dimethylphenyl)propanamide
CID 82183060
(2S)-2-amino-N-(2,5-dimethylphenyl)hexanamide
CID 103830807
(2R)-N-(2,5-dimethylphenyl)-2-phenoxybutanamide
CID 871725
2-(2-aminophenyl)sulfanyl-N-(2,5-dimethylphenyl)propanamide
CID 82095645

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2,5-dimethylanilino)-1-oxopropan-2-yl]sulfanylbutanoic acid?
The IUPAC name of 2-[1-(2,5-dimethylanilino)-1-oxopropan-2-yl]sulfanylbutanoic acid (CID 82180582) is 2-[1-(2,5-dimethylanilino)-1-oxopropan-2-yl]sulfanylbutanoic acid.
What is the SMILES notation for 2-[1-(2,5-dimethylanilino)-1-oxopropan-2-yl]sulfanylbutanoic acid?
The canonical SMILES for 2-[1-(2,5-dimethylanilino)-1-oxopropan-2-yl]sulfanylbutanoic acid is CCC(SC(C)C(=O)Nc1cc(C)ccc1C)C(=O)O.
What is the InChIKey of 2-[1-(2,5-dimethylanilino)-1-oxopropan-2-yl]sulfanylbutanoic acid?
The InChIKey is VRRAZQKZUFWBAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO3S/c1-5-13(15(18)19)20-11(4)14(17)16-12-8-9(2)6-7-10(12)3/h6-8,11,13H,5H2,1-4H3,(H,16,17)(H,18,19).
What are the key properties of 2-[1-(2,5-dimethylanilino)-1-oxopropan-2-yl]sulfanylbutanoic acid?
2-[1-(2,5-dimethylanilino)-1-oxopropan-2-yl]sulfanylbutanoic acid has a molecular weight of 295.40 g/mol, XLogP of 3.23, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2,5-dimethylanilino)-1-oxopropan-2-yl]sulfanylbutanoic acid is sourced from PubChem (CID 82180582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).