2-hydroxy-3-(2-prop-2-enylsulfanylethylcarbamoylamino)benzoic acid

C13H16N2O4S — CID 106430779

IUPAC2-hydroxy-3-(2-prop-2-enylsulfanylethylcarbamoylamino)benzoic acid
SMILESC=CCSCCNC(=O)Nc1cccc(C(=O)O)c1O
InChIInChI=1S/C13H16N2O4S/c1-2-7-20-8-6-14-13(19)15-10-5-3-4-9(11(10)16)12(17)18/h2-5,16H,1,6-8H2,(H,17,18)(H2,14,15,19)
InChIKeyYNXOUJUIUPEYMO-UHFFFAOYSA-N
MW296.35 g/mol
LogP2.13
Rot. Bonds7

About 2-hydroxy-3-(2-prop-2-enylsulfanylethylcarbamoylamino)benzoic acid

2-hydroxy-3-(2-prop-2-enylsulfanylethylcarbamoylamino)benzoic acid (PubChem CID 106430779) has the molecular formula C13H16N2O4S and a molecular weight of 296.35 g/mol. Its IUPAC name is 2-hydroxy-3-(2-prop-2-enylsulfanylethylcarbamoylamino)benzoic acid.

Molecular Properties

Compound Name2-hydroxy-3-(2-prop-2-enylsulfanylethylcarbamoylamino)benzoic acid
PubChem CID106430779
Molecular FormulaC13H16N2O4S
Molecular Weight296.35 g/mol
Exact Mass296.08
IUPAC Name2-hydroxy-3-(2-prop-2-enylsulfanylethylcarbamoylamino)benzoic acid
SMILESC=CCSCCNC(=O)Nc1cccc(C(=O)O)c1O
InChIInChI=1S/C13H16N2O4S/c1-2-7-20-8-6-14-13(19)15-10-5-3-4-9(11(10)16)12(17)18/h2-5,16H,1,6-8H2,(H,17,18)(H2,14,15,19)
InChIKeyYNXOUJUIUPEYMO-UHFFFAOYSA-N
XLogP2.13
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.35
LogP ≤ 52.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(2-prop-2-enylsulfanylethylcarbamoylamino)benzoic acid
CID 106430402
3-bromo-2-(2-prop-2-enylsulfanylethylcarbamoylamino)benzoic acid
CID 106430532
3-(2-but-3-enoxyethylcarbamoylamino)-2-hydroxybenzoic acid
CID 106405133
3-(2-aminoethylcarbamoylamino)-2-hydroxybenzoic acid
CID 104833565
3-[(5-amino-5-oxopentyl)carbamoylamino]-2-hydroxybenzoic acid
CID 106239093
2-[3-oxo-3-(2-prop-2-enylsulfanylethylamino)propyl]benzoic acid
CID 120549653
3-(benzylcarbamoylamino)-2-hydroxybenzoic acid
CID 104833448
2-[(2-prop-2-enylsulfanylethylamino)methyl]benzoic acid
CID 106429829
2-(methylamino)-N-(2-prop-2-enylsulfanylethyl)benzamide
CID 106430283
2-hydroxy-3-[[2-(methylamino)-2-oxoethyl]carbamoylamino]benzoic acid
CID 113458472
3-(3-ethylsulfanylpropanoylamino)-2-hydroxybenzoic acid
CID 151909186
2-[3-(2-prop-2-enylsulfanylethylcarbamoylamino)phenoxy]acetic acid
CID 106430641

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-3-(2-prop-2-enylsulfanylethylcarbamoylamino)benzoic acid?
The IUPAC name of 2-hydroxy-3-(2-prop-2-enylsulfanylethylcarbamoylamino)benzoic acid (CID 106430779) is 2-hydroxy-3-(2-prop-2-enylsulfanylethylcarbamoylamino)benzoic acid.
What is the SMILES notation for 2-hydroxy-3-(2-prop-2-enylsulfanylethylcarbamoylamino)benzoic acid?
The canonical SMILES for 2-hydroxy-3-(2-prop-2-enylsulfanylethylcarbamoylamino)benzoic acid is C=CCSCCNC(=O)Nc1cccc(C(=O)O)c1O.
What is the InChIKey of 2-hydroxy-3-(2-prop-2-enylsulfanylethylcarbamoylamino)benzoic acid?
The InChIKey is YNXOUJUIUPEYMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O4S/c1-2-7-20-8-6-14-13(19)15-10-5-3-4-9(11(10)16)12(17)18/h2-5,16H,1,6-8H2,(H,17,18)(H2,14,15,19).
What are the key properties of 2-hydroxy-3-(2-prop-2-enylsulfanylethylcarbamoylamino)benzoic acid?
2-hydroxy-3-(2-prop-2-enylsulfanylethylcarbamoylamino)benzoic acid has a molecular weight of 296.35 g/mol, XLogP of 2.13, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-3-(2-prop-2-enylsulfanylethylcarbamoylamino)benzoic acid is sourced from PubChem (CID 106430779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).