3-[[2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]-2,5-dimethylbenzoic acid

C21H23NO4S — CID 15670291

IUPAC3-[[2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]-2,5-dimethylbenzoic acid
SMILESCC(=O)SCC(Cc1ccccc1)C(=O)Nc1cc(C)cc(C(=O)O)c1C
InChIInChI=1S/C21H23NO4S/c1-13-9-18(21(25)26)14(2)19(10-13)22-20(24)17(12-27-15(3)23)11-16-7-5-4-6-8-16/h4-10,17H,11-12H2,1-3H3,(H,22,24)(H,25,26)
InChIKeyVASNCPSYTQOYRK-UHFFFAOYSA-N
MW385.49 g/mol
LogP4.08
Rot. Bonds7

About 3-[[2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]-2,5-dimethylbenzoic acid

3-[[2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]-2,5-dimethylbenzoic acid (PubChem CID 15670291) has the molecular formula C21H23NO4S and a molecular weight of 385.49 g/mol. Its IUPAC name is 3-[[2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]-2,5-dimethylbenzoic acid.

Molecular Properties

Compound Name3-[[2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]-2,5-dimethylbenzoic acid
PubChem CID15670291
Molecular FormulaC21H23NO4S
Molecular Weight385.49 g/mol
Exact Mass385.13
IUPAC Name3-[[2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]-2,5-dimethylbenzoic acid
SMILESCC(=O)SCC(Cc1ccccc1)C(=O)Nc1cc(C)cc(C(=O)O)c1C
InChIInChI=1S/C21H23NO4S/c1-13-9-18(21(25)26)14(2)19(10-13)22-20(24)17(12-27-15(3)23)11-16-7-5-4-6-8-16/h4-10,17H,11-12H2,1-3H3,(H,22,24)(H,25,26)
InChIKeyVASNCPSYTQOYRK-UHFFFAOYSA-N
XLogP4.08
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.49
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

[2-[[2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]phenyl]methyl acetate
CID 142784837
3-[(2-benzyl-3-sulfanylpropanoyl)amino]-2-methylbenzoic acid
CID 15670155
3-[(2-benzyl-3-butanoylsulfanylpropanoyl)amino]-5-methylbenzoic acid
CID 15670317
4-[3-[[2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]phenyl]butanoic acid
CID 18984386
3-[[2-(acetylsulfanylmethyl)-3-(4-methylphenyl)propanoyl]amino]benzenesulfonic acid
CID 15120680
S-(2-benzyl-3-oxo-4-phenylbutyl) ethanethioate
CID 90813555
5-[[2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]pentanoic acid
CID 18984331
2-[[(2S)-2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]ethanesulfonic acid
CID 15120658
dimethylcarbamoyl 3-[[2-benzyl-3-(dimethylcarbamoylsulfanyl)propanoyl]amino]-2-methylbenzoate
CID 15670281
benzyl 4-[[2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]benzoate
CID 15670218
(2S)-2-[[2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]-3,3-diphenylpropanoic acid
CID 87951997
(2R)-2-[[2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]-3-(methylsulfanylmethylsulfanyl)propanoic acid
CID 88519225

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]-2,5-dimethylbenzoic acid?
The IUPAC name of 3-[[2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]-2,5-dimethylbenzoic acid (CID 15670291) is 3-[[2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]-2,5-dimethylbenzoic acid.
What is the SMILES notation for 3-[[2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]-2,5-dimethylbenzoic acid?
The canonical SMILES for 3-[[2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]-2,5-dimethylbenzoic acid is CC(=O)SCC(Cc1ccccc1)C(=O)Nc1cc(C)cc(C(=O)O)c1C.
What is the InChIKey of 3-[[2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]-2,5-dimethylbenzoic acid?
The InChIKey is VASNCPSYTQOYRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO4S/c1-13-9-18(21(25)26)14(2)19(10-13)22-20(24)17(12-27-15(3)23)11-16-7-5-4-6-8-16/h4-10,17H,11-12H2,1-3H3,(H,22,24)(H,25,26).
What are the key properties of 3-[[2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]-2,5-dimethylbenzoic acid?
3-[[2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]-2,5-dimethylbenzoic acid has a molecular weight of 385.49 g/mol, XLogP of 4.08, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]-2,5-dimethylbenzoic acid is sourced from PubChem (CID 15670291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).