4-[[2-(acetylsulfanylmethyl)-3-methylbutanoyl]amino]benzoic acid

C15H19NO4S — CID 88611494

IUPAC4-[[2-(acetylsulfanylmethyl)-3-methylbutanoyl]amino]benzoic acid
SMILESCC(=O)SCC(C(=O)Nc1ccc(C(=O)O)cc1)C(C)C
InChIInChI=1S/C15H19NO4S/c1-9(2)13(8-21-10(3)17)14(18)16-12-6-4-11(5-7-12)15(19)20/h4-7,9,13H,8H2,1-3H3,(H,16,18)(H,19,20)
InChIKeyAQSJFBLRGURHNG-UHFFFAOYSA-N
MW309.39 g/mol
LogP2.88
Rot. Bonds6

About 4-[[2-(acetylsulfanylmethyl)-3-methylbutanoyl]amino]benzoic acid

4-[[2-(acetylsulfanylmethyl)-3-methylbutanoyl]amino]benzoic acid (PubChem CID 88611494) has the molecular formula C15H19NO4S and a molecular weight of 309.39 g/mol. Its IUPAC name is 4-[[2-(acetylsulfanylmethyl)-3-methylbutanoyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[2-(acetylsulfanylmethyl)-3-methylbutanoyl]amino]benzoic acid
PubChem CID88611494
Molecular FormulaC15H19NO4S
Molecular Weight309.39 g/mol
Exact Mass309.10
IUPAC Name4-[[2-(acetylsulfanylmethyl)-3-methylbutanoyl]amino]benzoic acid
SMILESCC(=O)SCC(C(=O)Nc1ccc(C(=O)O)cc1)C(C)C
InChIInChI=1S/C15H19NO4S/c1-9(2)13(8-21-10(3)17)14(18)16-12-6-4-11(5-7-12)15(19)20/h4-7,9,13H,8H2,1-3H3,(H,16,18)(H,19,20)
InChIKeyAQSJFBLRGURHNG-UHFFFAOYSA-N
XLogP2.88
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.39
LogP ≤ 52.88
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

4-[[2-(acetylsulfanylmethyl)-3,3,3-trifluoropropanoyl]amino]benzoic acid
CID 88611497
4-[(3-amino-2-methylpropanoyl)amino]benzoic acid
CID 62669470
4-[[(2S)-2-methyl-3-sulfanylpropanoyl]amino]benzoic acid
CID 88611511
4-[(3-chloro-2-methylpropanoyl)amino]benzoic acid
CID 62727614
N-(4-acetylphenyl)-2-(2-aminoethyl)-3-methylbutanamide
CID 112516969
4-[[4-(2-methylpropanoylamino)benzoyl]amino]benzoic acid
CID 17172328
4-[[(2S)-2-aminobutanoyl]amino]benzoic acid
CID 79023274
4-[(2-amino-3-phenylpropanoyl)amino]benzoic acid
CID 22161473
4-[(2,2-difluoroacetyl)amino]benzoic acid
CID 103513089
benzyl 4-[[2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]benzoate
CID 15670218
4-(2,3-dimethylbutylamino)benzoic acid
CID 64599150
4-[[(2S)-2-amino-3-phenylpropanoyl]amino]benzoic acid;hydrochloride
CID 175395798

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(acetylsulfanylmethyl)-3-methylbutanoyl]amino]benzoic acid?
The IUPAC name of 4-[[2-(acetylsulfanylmethyl)-3-methylbutanoyl]amino]benzoic acid (CID 88611494) is 4-[[2-(acetylsulfanylmethyl)-3-methylbutanoyl]amino]benzoic acid.
What is the SMILES notation for 4-[[2-(acetylsulfanylmethyl)-3-methylbutanoyl]amino]benzoic acid?
The canonical SMILES for 4-[[2-(acetylsulfanylmethyl)-3-methylbutanoyl]amino]benzoic acid is CC(=O)SCC(C(=O)Nc1ccc(C(=O)O)cc1)C(C)C.
What is the InChIKey of 4-[[2-(acetylsulfanylmethyl)-3-methylbutanoyl]amino]benzoic acid?
The InChIKey is AQSJFBLRGURHNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO4S/c1-9(2)13(8-21-10(3)17)14(18)16-12-6-4-11(5-7-12)15(19)20/h4-7,9,13H,8H2,1-3H3,(H,16,18)(H,19,20).
What are the key properties of 4-[[2-(acetylsulfanylmethyl)-3-methylbutanoyl]amino]benzoic acid?
4-[[2-(acetylsulfanylmethyl)-3-methylbutanoyl]amino]benzoic acid has a molecular weight of 309.39 g/mol, XLogP of 2.88, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(acetylsulfanylmethyl)-3-methylbutanoyl]amino]benzoic acid is sourced from PubChem (CID 88611494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).