2-hydroxy-3-[[2-hydroxyethyl(methyl)carbamoyl]amino]benzoic acid

C11H14N2O5 — CID 113458475

IUPAC2-hydroxy-3-[[2-hydroxyethyl(methyl)carbamoyl]amino]benzoic acid
SMILESCN(CCO)C(=O)Nc1cccc(C(=O)O)c1O
InChIInChI=1S/C11H14N2O5/c1-13(5-6-14)11(18)12-8-4-2-3-7(9(8)15)10(16)17/h2-4,14-15H,5-6H2,1H3,(H,12,18)(H,16,17)
InChIKeyJKYGEPKQURMVEQ-UHFFFAOYSA-N
MW254.24 g/mol
LogP0.55
Rot. Bonds4

About 2-hydroxy-3-[[2-hydroxyethyl(methyl)carbamoyl]amino]benzoic acid

2-hydroxy-3-[[2-hydroxyethyl(methyl)carbamoyl]amino]benzoic acid (PubChem CID 113458475) has the molecular formula C11H14N2O5 and a molecular weight of 254.24 g/mol. Its IUPAC name is 2-hydroxy-3-[[2-hydroxyethyl(methyl)carbamoyl]amino]benzoic acid.

Molecular Properties

Compound Name2-hydroxy-3-[[2-hydroxyethyl(methyl)carbamoyl]amino]benzoic acid
PubChem CID113458475
Molecular FormulaC11H14N2O5
Molecular Weight254.24 g/mol
Exact Mass254.09
IUPAC Name2-hydroxy-3-[[2-hydroxyethyl(methyl)carbamoyl]amino]benzoic acid
SMILESCN(CCO)C(=O)Nc1cccc(C(=O)O)c1O
InChIInChI=1S/C11H14N2O5/c1-13(5-6-14)11(18)12-8-4-2-3-7(9(8)15)10(16)17/h2-4,14-15H,5-6H2,1H3,(H,12,18)(H,16,17)
InChIKeyJKYGEPKQURMVEQ-UHFFFAOYSA-N
XLogP0.55
TPSA110.10 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.24
LogP ≤ 50.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-hydroxy-3-[[2-methoxyethyl(methyl)carbamoyl]amino]benzoic acid
CID 113458477
3-[[2-cyanoethyl(methyl)carbamoyl]amino]-2-hydroxybenzoic acid
CID 113458467
2-hydroxy-3-[[methyl(1H-1,2,4-triazol-5-ylmethyl)carbamoyl]amino]benzoic acid
CID 104833746
3-[[2-hydroxyethyl(propyl)carbamoyl]amino]-2-methylbenzoic acid
CID 62948763
3-[[ethyl(2-methylbutyl)carbamoyl]amino]-2-hydroxybenzoic acid
CID 104833778
2-methyl-3-[[methyl(2-propan-2-yloxyethyl)carbamoyl]amino]benzoic acid
CID 81036622
3-(2-aminoethylcarbamoylamino)-2-hydroxybenzoic acid
CID 104833565
3-[[cyclobutyl(2-hydroxyethyl)carbamoyl]amino]-2-methylbenzoic acid
CID 102865703
2-[[5-hydroxypentyl(methyl)carbamoyl]amino]-6-methylbenzoic acid
CID 107201429
1-(2-hydroxyethyl)-1-methyl-3-[2-(2-phenylethoxy)phenyl]urea
CID 111431297
3-(butan-2-ylcarbamoylamino)-2-hydroxybenzoic acid
CID 104833436
2-hydroxy-3-(prop-2-ynoylamino)benzoic acid
CID 104832869

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-3-[[2-hydroxyethyl(methyl)carbamoyl]amino]benzoic acid?
The IUPAC name of 2-hydroxy-3-[[2-hydroxyethyl(methyl)carbamoyl]amino]benzoic acid (CID 113458475) is 2-hydroxy-3-[[2-hydroxyethyl(methyl)carbamoyl]amino]benzoic acid.
What is the SMILES notation for 2-hydroxy-3-[[2-hydroxyethyl(methyl)carbamoyl]amino]benzoic acid?
The canonical SMILES for 2-hydroxy-3-[[2-hydroxyethyl(methyl)carbamoyl]amino]benzoic acid is CN(CCO)C(=O)Nc1cccc(C(=O)O)c1O.
What is the InChIKey of 2-hydroxy-3-[[2-hydroxyethyl(methyl)carbamoyl]amino]benzoic acid?
The InChIKey is JKYGEPKQURMVEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O5/c1-13(5-6-14)11(18)12-8-4-2-3-7(9(8)15)10(16)17/h2-4,14-15H,5-6H2,1H3,(H,12,18)(H,16,17).
What are the key properties of 2-hydroxy-3-[[2-hydroxyethyl(methyl)carbamoyl]amino]benzoic acid?
2-hydroxy-3-[[2-hydroxyethyl(methyl)carbamoyl]amino]benzoic acid has a molecular weight of 254.24 g/mol, XLogP of 0.55, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-3-[[2-hydroxyethyl(methyl)carbamoyl]amino]benzoic acid is sourced from PubChem (CID 113458475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).