3-(3-ethylsulfanylpropanoylamino)-2-hydroxybenzoic acid

C12H15NO4S — CID 151909186

IUPAC3-(3-ethylsulfanylpropanoylamino)-2-hydroxybenzoic acid
SMILESCCSCCC(=O)Nc1cccc(C(=O)O)c1O
InChIInChI=1S/C12H15NO4S/c1-2-18-7-6-10(14)13-9-5-3-4-8(11(9)15)12(16)17/h3-5,15H,2,6-7H2,1H3,(H,13,14)(H,16,17)
InChIKeySUJVBXDPRQMGQO-UHFFFAOYSA-N
MW269.32 g/mol
LogP2.17
Rot. Bonds6

About 3-(3-ethylsulfanylpropanoylamino)-2-hydroxybenzoic acid

3-(3-ethylsulfanylpropanoylamino)-2-hydroxybenzoic acid (PubChem CID 151909186) has the molecular formula C12H15NO4S and a molecular weight of 269.32 g/mol. Its IUPAC name is 3-(3-ethylsulfanylpropanoylamino)-2-hydroxybenzoic acid.

Molecular Properties

Compound Name3-(3-ethylsulfanylpropanoylamino)-2-hydroxybenzoic acid
PubChem CID151909186
Molecular FormulaC12H15NO4S
Molecular Weight269.32 g/mol
Exact Mass269.07
IUPAC Name3-(3-ethylsulfanylpropanoylamino)-2-hydroxybenzoic acid
SMILESCCSCCC(=O)Nc1cccc(C(=O)O)c1O
InChIInChI=1S/C12H15NO4S/c1-2-18-7-6-10(14)13-9-5-3-4-8(11(9)15)12(16)17/h3-5,15H,2,6-7H2,1H3,(H,13,14)(H,16,17)
InChIKeySUJVBXDPRQMGQO-UHFFFAOYSA-N
XLogP2.17
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.32
LogP ≤ 52.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-(3-ethylsulfanylpropanoylamino)-2-hydroxybenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-hydroxy-3-(nonanoylamino)benzoic acid
CID 104832987
2-hydroxy-3-[(2-propoxyacetyl)amino]benzoic acid
CID 114018262
3-(butan-2-ylcarbamoylamino)-2-hydroxybenzoic acid
CID 104833436
3-[[2-(2,2-dimethylpropanoylamino)acetyl]amino]-2-hydroxybenzoic acid
CID 104832910
2-hydroxy-3-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propanoylamino]benzoic acid
CID 104832953
2-hydroxy-3-[[2-(methylamino)-2-oxoethyl]carbamoylamino]benzoic acid
CID 113458472
2-hydroxy-3-(2-prop-2-enylsulfanylethylcarbamoylamino)benzoic acid
CID 106430779
3-(cyclopropanecarbonylamino)-2-hydroxybenzoic acid
CID 104832805
3-[[ethyl(2-methylbutyl)carbamoyl]amino]-2-hydroxybenzoic acid
CID 104833778
2-hydroxy-3-[(2-thiophen-2-ylsulfanylacetyl)amino]benzoic acid
CID 104832830
3-[[2-(3-bromophenyl)acetyl]amino]-2-hydroxybenzoic acid
CID 104832973
3-(decoxycarbonylamino)-2-hydroxybenzoic acid
CID 19000845

Frequently Asked Questions

What is the IUPAC name of 3-(3-ethylsulfanylpropanoylamino)-2-hydroxybenzoic acid?
The IUPAC name of 3-(3-ethylsulfanylpropanoylamino)-2-hydroxybenzoic acid (CID 151909186) is 3-(3-ethylsulfanylpropanoylamino)-2-hydroxybenzoic acid.
What is the SMILES notation for 3-(3-ethylsulfanylpropanoylamino)-2-hydroxybenzoic acid?
The canonical SMILES for 3-(3-ethylsulfanylpropanoylamino)-2-hydroxybenzoic acid is CCSCCC(=O)Nc1cccc(C(=O)O)c1O.
What is the InChIKey of 3-(3-ethylsulfanylpropanoylamino)-2-hydroxybenzoic acid?
The InChIKey is SUJVBXDPRQMGQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO4S/c1-2-18-7-6-10(14)13-9-5-3-4-8(11(9)15)12(16)17/h3-5,15H,2,6-7H2,1H3,(H,13,14)(H,16,17).
What are the key properties of 3-(3-ethylsulfanylpropanoylamino)-2-hydroxybenzoic acid?
3-(3-ethylsulfanylpropanoylamino)-2-hydroxybenzoic acid has a molecular weight of 269.32 g/mol, XLogP of 2.17, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-ethylsulfanylpropanoylamino)-2-hydroxybenzoic acid is sourced from PubChem (CID 151909186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).