4-[2-(sulfanylmethyl)butanoylamino]benzoic acid

C12H15NO3S — CID 88611493

IUPAC4-[2-(sulfanylmethyl)butanoylamino]benzoic acid
SMILESCCC(CS)C(=O)Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C12H15NO3S/c1-2-8(7-17)11(14)13-10-5-3-9(4-6-10)12(15)16/h3-6,8,17H,2,7H2,1H3,(H,13,14)(H,15,16)
InChIKeyJIWYMIFAMUMUMQ-UHFFFAOYSA-N
MW253.32 g/mol
LogP2.28
Rot. Bonds5

About 4-[2-(sulfanylmethyl)butanoylamino]benzoic acid

4-[2-(sulfanylmethyl)butanoylamino]benzoic acid (PubChem CID 88611493) has the molecular formula C12H15NO3S and a molecular weight of 253.32 g/mol. Its IUPAC name is 4-[2-(sulfanylmethyl)butanoylamino]benzoic acid.

Molecular Properties

Compound Name4-[2-(sulfanylmethyl)butanoylamino]benzoic acid
PubChem CID88611493
Molecular FormulaC12H15NO3S
Molecular Weight253.32 g/mol
Exact Mass253.08
IUPAC Name4-[2-(sulfanylmethyl)butanoylamino]benzoic acid
SMILESCCC(CS)C(=O)Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C12H15NO3S/c1-2-8(7-17)11(14)13-10-5-3-9(4-6-10)12(15)16/h3-6,8,17H,2,7H2,1H3,(H,13,14)(H,15,16)
InChIKeyJIWYMIFAMUMUMQ-UHFFFAOYSA-N
XLogP2.28
TPSA66.40 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.32
LogP ≤ 52.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

4-[[(2S)-2-methyl-3-sulfanylpropanoyl]amino]benzoic acid
CID 88611511
4-[[(2S)-2-aminobutanoyl]amino]benzoic acid
CID 79023274
4-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]benzoic acid
CID 155708158
4-(2-ethylbutanoylamino)-N,N-dimethylbenzamide
CID 17309176
4-[(3-chloro-2-methylpropanoyl)amino]benzoic acid
CID 62727614
N-(4-carbamothioylphenyl)-2-ethylbutanamide
CID 24708427
N-[4-(2-bromobutanoyl)phenyl]-2-ethylbutanamide
CID 82258769
2-ethyl-N-(4-iodophenyl)butanamide
CID 835344
2-ethyl-N-[4-[[4-(2-ethylbutanoylamino)phenyl]methyl]phenyl]butanamide
CID 2165509
4-[(3-amino-2-methylpropanoyl)amino]benzoic acid
CID 62669470
4-[(2,2-difluoroacetyl)amino]benzoic acid
CID 103513089
2-ethyl-N-[4-[4-(2-ethylbutanoylamino)phenoxy]phenyl]butanamide
CID 1000871

Frequently Asked Questions

What is the IUPAC name of 4-[2-(sulfanylmethyl)butanoylamino]benzoic acid?
The IUPAC name of 4-[2-(sulfanylmethyl)butanoylamino]benzoic acid (CID 88611493) is 4-[2-(sulfanylmethyl)butanoylamino]benzoic acid.
What is the SMILES notation for 4-[2-(sulfanylmethyl)butanoylamino]benzoic acid?
The canonical SMILES for 4-[2-(sulfanylmethyl)butanoylamino]benzoic acid is CCC(CS)C(=O)Nc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[2-(sulfanylmethyl)butanoylamino]benzoic acid?
The InChIKey is JIWYMIFAMUMUMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO3S/c1-2-8(7-17)11(14)13-10-5-3-9(4-6-10)12(15)16/h3-6,8,17H,2,7H2,1H3,(H,13,14)(H,15,16).
What are the key properties of 4-[2-(sulfanylmethyl)butanoylamino]benzoic acid?
4-[2-(sulfanylmethyl)butanoylamino]benzoic acid has a molecular weight of 253.32 g/mol, XLogP of 2.28, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(sulfanylmethyl)butanoylamino]benzoic acid is sourced from PubChem (CID 88611493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).