3-hydroxy-4-[[methyl(1-methylsulfanylpropan-2-yl)carbamoyl]amino]benzoic acid

C13H18N2O4S — CID 115986634

IUPAC3-hydroxy-4-[[methyl(1-methylsulfanylpropan-2-yl)carbamoyl]amino]benzoic acid
SMILESCSCC(C)N(C)C(=O)Nc1ccc(C(=O)O)cc1O
InChIInChI=1S/C13H18N2O4S/c1-8(7-20-3)15(2)13(19)14-10-5-4-9(12(17)18)6-11(10)16/h4-6,8,16H,7H2,1-3H3,(H,14,19)(H,17,18)
InChIKeyLXJHBXPKEJGNSX-UHFFFAOYSA-N
MW298.36 g/mol
LogP2.31
Rot. Bonds5

About 3-hydroxy-4-[[methyl(1-methylsulfanylpropan-2-yl)carbamoyl]amino]benzoic acid

3-hydroxy-4-[[methyl(1-methylsulfanylpropan-2-yl)carbamoyl]amino]benzoic acid (PubChem CID 115986634) has the molecular formula C13H18N2O4S and a molecular weight of 298.36 g/mol. Its IUPAC name is 3-hydroxy-4-[[methyl(1-methylsulfanylpropan-2-yl)carbamoyl]amino]benzoic acid.

Molecular Properties

Compound Name3-hydroxy-4-[[methyl(1-methylsulfanylpropan-2-yl)carbamoyl]amino]benzoic acid
PubChem CID115986634
Molecular FormulaC13H18N2O4S
Molecular Weight298.36 g/mol
Exact Mass298.10
IUPAC Name3-hydroxy-4-[[methyl(1-methylsulfanylpropan-2-yl)carbamoyl]amino]benzoic acid
SMILESCSCC(C)N(C)C(=O)Nc1ccc(C(=O)O)cc1O
InChIInChI=1S/C13H18N2O4S/c1-8(7-20-3)15(2)13(19)14-10-5-4-9(12(17)18)6-11(10)16/h4-6,8,16H,7H2,1-3H3,(H,14,19)(H,17,18)
InChIKeyLXJHBXPKEJGNSX-UHFFFAOYSA-N
XLogP2.31
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.36
LogP ≤ 52.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-4-[[methyl(1-methylsulfanylpropan-2-yl)carbamoyl]amino]benzoic acid
CID 115986764
3-chloro-4-[[methyl(1-methylsulfanylpropan-2-yl)carbamoyl]amino]benzoic acid
CID 115986669
2-[[methyl(1-methylsulfanylpropan-2-yl)carbamoyl]amino]benzoic acid
CID 112662993
3-hydroxy-4-[(2-methylsulfanylacetyl)amino]benzoic acid
CID 60826514
3-[[butan-2-yl(methyl)carbamoyl]amino]-4-fluorobenzoic acid
CID 61196804
4-fluoro-3-[[1-hydroxypropan-2-yl(methyl)carbamoyl]amino]benzoic acid
CID 113426143
4-[[butyl(ethyl)carbamoyl]amino]-3-hydroxybenzoic acid
CID 61186414
2-chloro-5-[[methyl(1-methylsulfanylpropan-2-yl)carbamoyl]amino]benzoic acid
CID 115986761
4-(2-chloropropanoylamino)-3-hydroxybenzoic acid
CID 108744195
3-hydroxy-4-(propylcarbamoylamino)benzoic acid
CID 60829260
4-[[4-(dimethylamino)benzoyl]amino]-3-hydroxybenzoic acid
CID 108744182
3-hydroxy-4-(5-methylhexan-2-ylcarbamoylamino)benzoic acid
CID 63924927

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-4-[[methyl(1-methylsulfanylpropan-2-yl)carbamoyl]amino]benzoic acid?
The IUPAC name of 3-hydroxy-4-[[methyl(1-methylsulfanylpropan-2-yl)carbamoyl]amino]benzoic acid (CID 115986634) is 3-hydroxy-4-[[methyl(1-methylsulfanylpropan-2-yl)carbamoyl]amino]benzoic acid.
What is the SMILES notation for 3-hydroxy-4-[[methyl(1-methylsulfanylpropan-2-yl)carbamoyl]amino]benzoic acid?
The canonical SMILES for 3-hydroxy-4-[[methyl(1-methylsulfanylpropan-2-yl)carbamoyl]amino]benzoic acid is CSCC(C)N(C)C(=O)Nc1ccc(C(=O)O)cc1O.
What is the InChIKey of 3-hydroxy-4-[[methyl(1-methylsulfanylpropan-2-yl)carbamoyl]amino]benzoic acid?
The InChIKey is LXJHBXPKEJGNSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O4S/c1-8(7-20-3)15(2)13(19)14-10-5-4-9(12(17)18)6-11(10)16/h4-6,8,16H,7H2,1-3H3,(H,14,19)(H,17,18).
What are the key properties of 3-hydroxy-4-[[methyl(1-methylsulfanylpropan-2-yl)carbamoyl]amino]benzoic acid?
3-hydroxy-4-[[methyl(1-methylsulfanylpropan-2-yl)carbamoyl]amino]benzoic acid has a molecular weight of 298.36 g/mol, XLogP of 2.31, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-4-[[methyl(1-methylsulfanylpropan-2-yl)carbamoyl]amino]benzoic acid is sourced from PubChem (CID 115986634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).