2-[2-[1-(3,4-dimethylphenyl)ethylcarbamoyl]phenyl]sulfanylpropanoic acid

C20H23NO3S — CID 119180729

IUPAC2-[2-[1-(3,4-dimethylphenyl)ethylcarbamoyl]phenyl]sulfanylpropanoic acid
SMILESCc1ccc(C(C)NC(=O)c2ccccc2SC(C)C(=O)O)cc1C
InChIInChI=1S/C20H23NO3S/c1-12-9-10-16(11-13(12)2)14(3)21-19(22)17-7-5-6-8-18(17)25-15(4)20(23)24/h5-11,14-15H,1-4H3,(H,21,22)(H,23,24)
InChIKeyXMUBAAHAZUTOFP-UHFFFAOYSA-N
MW357.48 g/mol
LogP4.36
Rot. Bonds6

About 2-[2-[1-(3,4-dimethylphenyl)ethylcarbamoyl]phenyl]sulfanylpropanoic acid

2-[2-[1-(3,4-dimethylphenyl)ethylcarbamoyl]phenyl]sulfanylpropanoic acid (PubChem CID 119180729) has the molecular formula C20H23NO3S and a molecular weight of 357.48 g/mol. Its IUPAC name is 2-[2-[1-(3,4-dimethylphenyl)ethylcarbamoyl]phenyl]sulfanylpropanoic acid.

Molecular Properties

Compound Name2-[2-[1-(3,4-dimethylphenyl)ethylcarbamoyl]phenyl]sulfanylpropanoic acid
PubChem CID119180729
Molecular FormulaC20H23NO3S
Molecular Weight357.48 g/mol
Exact Mass357.14
IUPAC Name2-[2-[1-(3,4-dimethylphenyl)ethylcarbamoyl]phenyl]sulfanylpropanoic acid
SMILESCc1ccc(C(C)NC(=O)c2ccccc2SC(C)C(=O)O)cc1C
InChIInChI=1S/C20H23NO3S/c1-12-9-10-16(11-13(12)2)14(3)21-19(22)17-7-5-6-8-18(17)25-15(4)20(23)24/h5-11,14-15H,1-4H3,(H,21,22)(H,23,24)
InChIKeyXMUBAAHAZUTOFP-UHFFFAOYSA-N
XLogP4.36
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.48
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[1-(3,4-dimethylphenyl)ethyl]-2,4,5-trimethylbenzamide
CID 133230643
N-[1-(3,4-dimethylphenyl)ethyl]-2-propan-2-yloxybenzamide
CID 132650471
N-[(1R)-1-phenylethyl]-2-propan-2-ylsulfanylbenzamide
CID 9172998
methyl 2-[2-(1-naphthalen-2-ylethylcarbamoyl)phenyl]sulfanylpropanoate
CID 60528356
2-[2-(1-methylsulfanylpropan-2-ylcarbamoyl)phenyl]sulfanylpropanoic acid
CID 119186060
2-[2-[(4,5-dimethoxy-2-methylphenyl)carbamoyl]phenyl]sulfanylpropanoic acid
CID 119179402
N-[1-(3,4-dimethoxyphenyl)ethyl]-2-methylbenzamide
CID 2894493
4-chloro-N-[1-(3,4-dimethylphenyl)ethyl]-2-fluorobenzamide
CID 133262276
N-[(1R)-1-(3,4-dimethylphenyl)ethyl]-2,5-dimethylfuran-3-carboxamide
CID 40635729
N-[(1S)-1-(3,4-dimethylphenyl)ethyl]-2-methyl-3-nitrobenzamide
CID 94843369
2-methyl-N-[(1R)-1-phenylethyl]benzamide
CID 681346
2-(2-methylphenyl)sulfanylpropanoic acid
CID 20985535

Frequently Asked Questions

What is the IUPAC name of 2-[2-[1-(3,4-dimethylphenyl)ethylcarbamoyl]phenyl]sulfanylpropanoic acid?
The IUPAC name of 2-[2-[1-(3,4-dimethylphenyl)ethylcarbamoyl]phenyl]sulfanylpropanoic acid (CID 119180729) is 2-[2-[1-(3,4-dimethylphenyl)ethylcarbamoyl]phenyl]sulfanylpropanoic acid.
What is the SMILES notation for 2-[2-[1-(3,4-dimethylphenyl)ethylcarbamoyl]phenyl]sulfanylpropanoic acid?
The canonical SMILES for 2-[2-[1-(3,4-dimethylphenyl)ethylcarbamoyl]phenyl]sulfanylpropanoic acid is Cc1ccc(C(C)NC(=O)c2ccccc2SC(C)C(=O)O)cc1C.
What is the InChIKey of 2-[2-[1-(3,4-dimethylphenyl)ethylcarbamoyl]phenyl]sulfanylpropanoic acid?
The InChIKey is XMUBAAHAZUTOFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO3S/c1-12-9-10-16(11-13(12)2)14(3)21-19(22)17-7-5-6-8-18(17)25-15(4)20(23)24/h5-11,14-15H,1-4H3,(H,21,22)(H,23,24).
What are the key properties of 2-[2-[1-(3,4-dimethylphenyl)ethylcarbamoyl]phenyl]sulfanylpropanoic acid?
2-[2-[1-(3,4-dimethylphenyl)ethylcarbamoyl]phenyl]sulfanylpropanoic acid has a molecular weight of 357.48 g/mol, XLogP of 4.36, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[1-(3,4-dimethylphenyl)ethylcarbamoyl]phenyl]sulfanylpropanoic acid is sourced from PubChem (CID 119180729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).