2-hydroxy-5-[[1-methoxypropan-2-yl(methyl)carbamoyl]amino]benzoic acid

C13H18N2O5 — CID 61452540

IUPAC2-hydroxy-5-[[1-methoxypropan-2-yl(methyl)carbamoyl]amino]benzoic acid
SMILESCOCC(C)N(C)C(=O)Nc1ccc(O)c(C(=O)O)c1
InChIInChI=1S/C13H18N2O5/c1-8(7-20-3)15(2)13(19)14-9-4-5-11(16)10(6-9)12(17)18/h4-6,8,16H,7H2,1-3H3,(H,14,19)(H,17,18)
InChIKeyBPWPAAISEDHNSH-UHFFFAOYSA-N
MW282.30 g/mol
LogP1.59
Rot. Bonds5

About 2-hydroxy-5-[[1-methoxypropan-2-yl(methyl)carbamoyl]amino]benzoic acid

2-hydroxy-5-[[1-methoxypropan-2-yl(methyl)carbamoyl]amino]benzoic acid (PubChem CID 61452540) has the molecular formula C13H18N2O5 and a molecular weight of 282.30 g/mol. Its IUPAC name is 2-hydroxy-5-[[1-methoxypropan-2-yl(methyl)carbamoyl]amino]benzoic acid.

Molecular Properties

Compound Name2-hydroxy-5-[[1-methoxypropan-2-yl(methyl)carbamoyl]amino]benzoic acid
PubChem CID61452540
Molecular FormulaC13H18N2O5
Molecular Weight282.30 g/mol
Exact Mass282.12
IUPAC Name2-hydroxy-5-[[1-methoxypropan-2-yl(methyl)carbamoyl]amino]benzoic acid
SMILESCOCC(C)N(C)C(=O)Nc1ccc(O)c(C(=O)O)c1
InChIInChI=1S/C13H18N2O5/c1-8(7-20-3)15(2)13(19)14-9-4-5-11(16)10(6-9)12(17)18/h4-6,8,16H,7H2,1-3H3,(H,14,19)(H,17,18)
InChIKeyBPWPAAISEDHNSH-UHFFFAOYSA-N
XLogP1.59
TPSA99.10 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.30
LogP ≤ 51.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-hydroxy-4-[[1-hydroxypropan-2-yl(methyl)carbamoyl]amino]benzoic acid
CID 113426173
5-[[ethyl(2-methylbutyl)carbamoyl]amino]-2-hydroxybenzoic acid
CID 79480960
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
2-hydroxy-5-(2-methoxybutanoylamino)benzoic acid
CID 136557400
2-chloro-5-[[methyl(1-methylsulfanylpropan-2-yl)carbamoyl]amino]benzoic acid
CID 115986761
3-[3-[1-(ethylamino)ethyl]phenyl]-1-(1-methoxypropan-2-yl)-1-methylurea
CID 61455487
2-hydroxy-5-[[methyl(2-methylsulfanylethyl)carbamoyl]amino]benzoic acid
CID 112662679
2-hydroxy-5-iodo-N-(1-methoxypropan-2-yl)-N-methylbenzamide
CID 113224185
5-[(2-ethoxyacetyl)amino]-2-hydroxybenzoic acid
CID 28777069
2-fluoro-5-[[methyl(propan-2-yl)carbamoyl]amino]benzoic acid
CID 61183194

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-5-[[1-methoxypropan-2-yl(methyl)carbamoyl]amino]benzoic acid?
The IUPAC name of 2-hydroxy-5-[[1-methoxypropan-2-yl(methyl)carbamoyl]amino]benzoic acid (CID 61452540) is 2-hydroxy-5-[[1-methoxypropan-2-yl(methyl)carbamoyl]amino]benzoic acid.
What is the SMILES notation for 2-hydroxy-5-[[1-methoxypropan-2-yl(methyl)carbamoyl]amino]benzoic acid?
The canonical SMILES for 2-hydroxy-5-[[1-methoxypropan-2-yl(methyl)carbamoyl]amino]benzoic acid is COCC(C)N(C)C(=O)Nc1ccc(O)c(C(=O)O)c1.
What is the InChIKey of 2-hydroxy-5-[[1-methoxypropan-2-yl(methyl)carbamoyl]amino]benzoic acid?
The InChIKey is BPWPAAISEDHNSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O5/c1-8(7-20-3)15(2)13(19)14-9-4-5-11(16)10(6-9)12(17)18/h4-6,8,16H,7H2,1-3H3,(H,14,19)(H,17,18).
What are the key properties of 2-hydroxy-5-[[1-methoxypropan-2-yl(methyl)carbamoyl]amino]benzoic acid?
2-hydroxy-5-[[1-methoxypropan-2-yl(methyl)carbamoyl]amino]benzoic acid has a molecular weight of 282.30 g/mol, XLogP of 1.59, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-5-[[1-methoxypropan-2-yl(methyl)carbamoyl]amino]benzoic acid is sourced from PubChem (CID 61452540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).