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

C12H16N2O5 — CID 113426173

IUPAC2-hydroxy-4-[[1-hydroxypropan-2-yl(methyl)carbamoyl]amino]benzoic acid
SMILESCC(CO)N(C)C(=O)Nc1ccc(C(=O)O)c(O)c1
InChIInChI=1S/C12H16N2O5/c1-7(6-15)14(2)12(19)13-8-3-4-9(11(17)18)10(16)5-8/h3-5,7,15-16H,6H2,1-2H3,(H,13,19)(H,17,18)
InChIKeyFFXLKNNMYYORHR-UHFFFAOYSA-N
MW268.27 g/mol
LogP0.93
Rot. Bonds4

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

2-hydroxy-4-[[1-hydroxypropan-2-yl(methyl)carbamoyl]amino]benzoic acid (PubChem CID 113426173) has the molecular formula C12H16N2O5 and a molecular weight of 268.27 g/mol. Its IUPAC name is 2-hydroxy-4-[[1-hydroxypropan-2-yl(methyl)carbamoyl]amino]benzoic acid.

Molecular Properties

Compound Name2-hydroxy-4-[[1-hydroxypropan-2-yl(methyl)carbamoyl]amino]benzoic acid
PubChem CID113426173
Molecular FormulaC12H16N2O5
Molecular Weight268.27 g/mol
Exact Mass268.11
IUPAC Name2-hydroxy-4-[[1-hydroxypropan-2-yl(methyl)carbamoyl]amino]benzoic acid
SMILESCC(CO)N(C)C(=O)Nc1ccc(C(=O)O)c(O)c1
InChIInChI=1S/C12H16N2O5/c1-7(6-15)14(2)12(19)13-8-3-4-9(11(17)18)10(16)5-8/h3-5,7,15-16H,6H2,1-2H3,(H,13,19)(H,17,18)
InChIKeyFFXLKNNMYYORHR-UHFFFAOYSA-N
XLogP0.93
TPSA110.10 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.27
LogP ≤ 50.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

2-hydroxy-5-[[1-methoxypropan-2-yl(methyl)carbamoyl]amino]benzoic acid
CID 61452540
4-chloro-2-[[1-hydroxypropan-2-yl(methyl)carbamoyl]amino]benzoic acid
CID 113426178
5-[[butan-2-yl(methyl)carbamoyl]amino]-2-fluorobenzoic acid
CID 61196807
2-bromo-5-[[butan-2-yl(methyl)carbamoyl]amino]benzoic acid
CID 113281206
2-chloro-5-[[methyl(pentan-2-yl)carbamoyl]amino]benzoic acid
CID 61201406
4-[[1-cyanopropan-2-yl(methyl)carbamoyl]amino]-2-methylbenzoic acid
CID 63228672
2-hydroxy-4-(pentan-2-ylcarbamoylamino)benzoic acid
CID 61183092
2-chloro-5-[[methyl(1-methylsulfanylpropan-2-yl)carbamoyl]amino]benzoic acid
CID 115986761
4-[[cyclopropyl(propyl)carbamoyl]amino]-2-hydroxybenzoic acid
CID 61194740
2-fluoro-5-[[methyl(propan-2-yl)carbamoyl]amino]benzoic acid
CID 61183194
4-[[cyclobutylmethyl(methyl)carbamoyl]amino]-2-hydroxybenzoic acid
CID 62854589
2-hydroxy-4-[[3-methoxypropyl(methyl)carbamoyl]amino]benzoic acid
CID 62997586

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-4-[[1-hydroxypropan-2-yl(methyl)carbamoyl]amino]benzoic acid?
The IUPAC name of 2-hydroxy-4-[[1-hydroxypropan-2-yl(methyl)carbamoyl]amino]benzoic acid (CID 113426173) is 2-hydroxy-4-[[1-hydroxypropan-2-yl(methyl)carbamoyl]amino]benzoic acid.
What is the SMILES notation for 2-hydroxy-4-[[1-hydroxypropan-2-yl(methyl)carbamoyl]amino]benzoic acid?
The canonical SMILES for 2-hydroxy-4-[[1-hydroxypropan-2-yl(methyl)carbamoyl]amino]benzoic acid is CC(CO)N(C)C(=O)Nc1ccc(C(=O)O)c(O)c1.
What is the InChIKey of 2-hydroxy-4-[[1-hydroxypropan-2-yl(methyl)carbamoyl]amino]benzoic acid?
The InChIKey is FFXLKNNMYYORHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O5/c1-7(6-15)14(2)12(19)13-8-3-4-9(11(17)18)10(16)5-8/h3-5,7,15-16H,6H2,1-2H3,(H,13,19)(H,17,18).
What are the key properties of 2-hydroxy-4-[[1-hydroxypropan-2-yl(methyl)carbamoyl]amino]benzoic acid?
2-hydroxy-4-[[1-hydroxypropan-2-yl(methyl)carbamoyl]amino]benzoic acid has a molecular weight of 268.27 g/mol, XLogP of 0.93, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-4-[[1-hydroxypropan-2-yl(methyl)carbamoyl]amino]benzoic acid is sourced from PubChem (CID 113426173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).