2-hydroxy-5-[(4-methoxy-4-oxobutanoyl)amino]benzoic acid

C12H13NO6 — CID 108808740

IUPAC2-hydroxy-5-[(4-methoxy-4-oxobutanoyl)amino]benzoic acid
SMILESCOC(=O)CCC(=O)Nc1ccc(O)c(C(=O)O)c1
InChIInChI=1S/C12H13NO6/c1-19-11(16)5-4-10(15)13-7-2-3-9(14)8(6-7)12(17)18/h2-3,6,14H,4-5H2,1H3,(H,13,15)(H,17,18)
InChIKeyKDDJHGRLEZYKBX-UHFFFAOYSA-N
MW267.24 g/mol
LogP0.98
Rot. Bonds5

About 2-hydroxy-5-[(4-methoxy-4-oxobutanoyl)amino]benzoic acid

2-hydroxy-5-[(4-methoxy-4-oxobutanoyl)amino]benzoic acid (PubChem CID 108808740) has the molecular formula C12H13NO6 and a molecular weight of 267.24 g/mol. Its IUPAC name is 2-hydroxy-5-[(4-methoxy-4-oxobutanoyl)amino]benzoic acid.

Molecular Properties

Compound Name2-hydroxy-5-[(4-methoxy-4-oxobutanoyl)amino]benzoic acid
PubChem CID108808740
Molecular FormulaC12H13NO6
Molecular Weight267.24 g/mol
Exact Mass267.07
IUPAC Name2-hydroxy-5-[(4-methoxy-4-oxobutanoyl)amino]benzoic acid
SMILESCOC(=O)CCC(=O)Nc1ccc(O)c(C(=O)O)c1
InChIInChI=1S/C12H13NO6/c1-19-11(16)5-4-10(15)13-7-2-3-9(14)8(6-7)12(17)18/h2-3,6,14H,4-5H2,1H3,(H,13,15)(H,17,18)
InChIKeyKDDJHGRLEZYKBX-UHFFFAOYSA-N
XLogP0.98
TPSA112.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.24
LogP ≤ 50.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-[(2-ethoxyacetyl)amino]-2-hydroxybenzoic acid
CID 28777069
5-[[(4S)-4-amino-4-carboxybutanoyl]amino]-2-hydroxybenzoic acid
CID 12873554
5-[3-(2-amino-2-oxoethyl)sulfanylpropanoylamino]-2-hydroxybenzoic acid
CID 43353116
2-hydroxy-5-(sulfanylamino)benzoic acid
CID 170946645
5-(but-3-enoylamino)-2-hydroxybenzoic acid
CID 62685346
2-hydroxy-5-(3,3,3-trifluoropropanoylamino)benzoic acid
CID 16777039
methyl 4-(4-anilinoanilino)-4-oxobutanoate
CID 730573
5-[[2-(2,2-dimethylpropanoylamino)acetyl]amino]-2-hydroxybenzoic acid
CID 43170102
2-hydroxy-5-(2-methoxybutanoylamino)benzoic acid
CID 136557400
4-O-[4-[(4-methoxy-4-oxobutanoyl)amino]phenyl] 1-O-methyl butanedioate
CID 799819
methyl 4-[4-[[4-[(4-methoxy-4-oxobutanoyl)amino]phenyl]methyl]anilino]-4-oxobutanoate
CID 2835080
methyl 4-[4-[(2-hydroxybenzoyl)carbamoyl]anilino]-4-oxobutanoate
CID 57385260

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-5-[(4-methoxy-4-oxobutanoyl)amino]benzoic acid?
The IUPAC name of 2-hydroxy-5-[(4-methoxy-4-oxobutanoyl)amino]benzoic acid (CID 108808740) is 2-hydroxy-5-[(4-methoxy-4-oxobutanoyl)amino]benzoic acid.
What is the SMILES notation for 2-hydroxy-5-[(4-methoxy-4-oxobutanoyl)amino]benzoic acid?
The canonical SMILES for 2-hydroxy-5-[(4-methoxy-4-oxobutanoyl)amino]benzoic acid is COC(=O)CCC(=O)Nc1ccc(O)c(C(=O)O)c1.
What is the InChIKey of 2-hydroxy-5-[(4-methoxy-4-oxobutanoyl)amino]benzoic acid?
The InChIKey is KDDJHGRLEZYKBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO6/c1-19-11(16)5-4-10(15)13-7-2-3-9(14)8(6-7)12(17)18/h2-3,6,14H,4-5H2,1H3,(H,13,15)(H,17,18).
What are the key properties of 2-hydroxy-5-[(4-methoxy-4-oxobutanoyl)amino]benzoic acid?
2-hydroxy-5-[(4-methoxy-4-oxobutanoyl)amino]benzoic acid has a molecular weight of 267.24 g/mol, XLogP of 0.98, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-5-[(4-methoxy-4-oxobutanoyl)amino]benzoic acid is sourced from PubChem (CID 108808740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).