2-[3-oxo-3-(2-prop-2-enylsulfanylethylamino)propyl]benzoic acid

C15H19NO3S — CID 120549653

IUPAC2-[3-oxo-3-(2-prop-2-enylsulfanylethylamino)propyl]benzoic acid
SMILESC=CCSCCNC(=O)CCc1ccccc1C(=O)O
InChIInChI=1S/C15H19NO3S/c1-2-10-20-11-9-16-14(17)8-7-12-5-3-4-6-13(12)15(18)19/h2-6H,1,7-11H2,(H,16,17)(H,18,19)
InChIKeyHOAANXTUDYVMFZ-UHFFFAOYSA-N
MW293.39 g/mol
LogP2.35
Rot. Bonds9

About 2-[3-oxo-3-(2-prop-2-enylsulfanylethylamino)propyl]benzoic acid

2-[3-oxo-3-(2-prop-2-enylsulfanylethylamino)propyl]benzoic acid (PubChem CID 120549653) has the molecular formula C15H19NO3S and a molecular weight of 293.39 g/mol. Its IUPAC name is 2-[3-oxo-3-(2-prop-2-enylsulfanylethylamino)propyl]benzoic acid.

Molecular Properties

Compound Name2-[3-oxo-3-(2-prop-2-enylsulfanylethylamino)propyl]benzoic acid
PubChem CID120549653
Molecular FormulaC15H19NO3S
Molecular Weight293.39 g/mol
Exact Mass293.11
IUPAC Name2-[3-oxo-3-(2-prop-2-enylsulfanylethylamino)propyl]benzoic acid
SMILESC=CCSCCNC(=O)CCc1ccccc1C(=O)O
InChIInChI=1S/C15H19NO3S/c1-2-10-20-11-9-16-14(17)8-7-12-5-3-4-6-13(12)15(18)19/h2-6H,1,7-11H2,(H,16,17)(H,18,19)
InChIKeyHOAANXTUDYVMFZ-UHFFFAOYSA-N
XLogP2.35
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.39
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(2-prop-2-enylsulfanylethylamino)methyl]benzoic acid
CID 106429829
2-(2-prop-2-enylsulfanylethylcarbamoylamino)benzoic acid
CID 106430402
2-hydroxy-3-(2-prop-2-enylsulfanylethylcarbamoylamino)benzoic acid
CID 106430779
2-[2-oxo-2-(prop-2-enylamino)ethyl]benzoic acid
CID 115923567
3-(2-aminophenoxy)-N-(2-prop-2-enylsulfanylethyl)propanamide
CID 106425082
3-bromo-2-(2-prop-2-enylsulfanylethylcarbamoylamino)benzoic acid
CID 106430532
2-(methylamino)-N-(2-prop-2-enylsulfanylethyl)benzamide
CID 106430283
2-prop-2-enylbenzoic acid
CID 2752991
2-[3-[(5-chlorothiophen-2-yl)methylamino]-3-oxopropyl]benzoic acid
CID 138042604
2-(2-prop-2-enylsulfanylethylamino)quinoline-5-carboxylic acid
CID 106429382
2-(3-amino-3-oxopropyl)benzoic acid
CID 19261660
3-phenyl-3-(2-prop-2-enylsulfanylethylcarbamoylamino)propanoic acid
CID 106430587

Frequently Asked Questions

What is the IUPAC name of 2-[3-oxo-3-(2-prop-2-enylsulfanylethylamino)propyl]benzoic acid?
The IUPAC name of 2-[3-oxo-3-(2-prop-2-enylsulfanylethylamino)propyl]benzoic acid (CID 120549653) is 2-[3-oxo-3-(2-prop-2-enylsulfanylethylamino)propyl]benzoic acid.
What is the SMILES notation for 2-[3-oxo-3-(2-prop-2-enylsulfanylethylamino)propyl]benzoic acid?
The canonical SMILES for 2-[3-oxo-3-(2-prop-2-enylsulfanylethylamino)propyl]benzoic acid is C=CCSCCNC(=O)CCc1ccccc1C(=O)O.
What is the InChIKey of 2-[3-oxo-3-(2-prop-2-enylsulfanylethylamino)propyl]benzoic acid?
The InChIKey is HOAANXTUDYVMFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO3S/c1-2-10-20-11-9-16-14(17)8-7-12-5-3-4-6-13(12)15(18)19/h2-6H,1,7-11H2,(H,16,17)(H,18,19).
What are the key properties of 2-[3-oxo-3-(2-prop-2-enylsulfanylethylamino)propyl]benzoic acid?
2-[3-oxo-3-(2-prop-2-enylsulfanylethylamino)propyl]benzoic acid has a molecular weight of 293.39 g/mol, XLogP of 2.35, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-oxo-3-(2-prop-2-enylsulfanylethylamino)propyl]benzoic acid is sourced from PubChem (CID 120549653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).