4-[(2-hydroxy-4-methoxyphenyl)methylamino]-4-oxobutanoic acid

C12H15NO5 — CID 20993607

IUPAC4-[(2-hydroxy-4-methoxyphenyl)methylamino]-4-oxobutanoic acid
SMILESCOc1ccc(CNC(=O)CCC(=O)O)c(O)c1
InChIInChI=1S/C12H15NO5/c1-18-9-3-2-8(10(14)6-9)7-13-11(15)4-5-12(16)17/h2-3,6,14H,4-5,7H2,1H3,(H,13,15)(H,16,17)
InChIKeyMAYLADMXHLDGRD-UHFFFAOYSA-N
MW253.25 g/mol
LogP0.88
Rot. Bonds6

About 4-[(2-hydroxy-4-methoxyphenyl)methylamino]-4-oxobutanoic acid

4-[(2-hydroxy-4-methoxyphenyl)methylamino]-4-oxobutanoic acid (PubChem CID 20993607) has the molecular formula C12H15NO5 and a molecular weight of 253.25 g/mol. Its IUPAC name is 4-[(2-hydroxy-4-methoxyphenyl)methylamino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[(2-hydroxy-4-methoxyphenyl)methylamino]-4-oxobutanoic acid
PubChem CID20993607
Molecular FormulaC12H15NO5
Molecular Weight253.25 g/mol
Exact Mass253.10
IUPAC Name4-[(2-hydroxy-4-methoxyphenyl)methylamino]-4-oxobutanoic acid
SMILESCOc1ccc(CNC(=O)CCC(=O)O)c(O)c1
InChIInChI=1S/C12H15NO5/c1-18-9-3-2-8(10(14)6-9)7-13-11(15)4-5-12(16)17/h2-3,6,14H,4-5,7H2,1H3,(H,13,15)(H,16,17)
InChIKeyMAYLADMXHLDGRD-UHFFFAOYSA-N
XLogP0.88
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.25
LogP ≤ 50.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

N-[(2-hydroxy-4-methoxyphenyl)methyl]acetamide
CID 89189876
5-[(2,4-dimethoxyphenyl)methylamino]-5-oxopentanoic acid
CID 63363165
(2S)-N'-[(2-hydroxy-4-methoxyphenyl)methyl]-2-methylbutanediamide
CID 173193675
4-[[2-[3-(dimethylamino)propoxy]-4-methoxyphenyl]methylamino]-4-oxobutanoic acid
CID 22681936
4-[(5-fluoro-2-methoxyphenyl)methylamino]-4-oxobutanoic acid
CID 94691306
2-[(2-hydroxy-4-methoxyphenyl)methylamino]propanoic acid
CID 61499464
(2S)-2-[(2-hydroxy-4-methoxyphenyl)methylamino]propanoic acid
CID 11096269
3-chloro-N-[2-(2-hydroxy-4-methoxyphenyl)ethyl]propanamide
CID 82109398
2-(ethylaminomethyl)-5-methoxyphenol
CID 39257600
4-[(2-hydroxy-3-methoxyphenyl)methylamino]-4-oxobutanoic acid
CID 9151041
4-[[2-(2-fluoro-4-methoxyphenyl)acetyl]amino]butanoic acid
CID 110834503
N-[(2,4-dimethoxyphenyl)methyl]-3-[(2-phenylacetyl)amino]propanamide
CID 46590301

Frequently Asked Questions

What is the IUPAC name of 4-[(2-hydroxy-4-methoxyphenyl)methylamino]-4-oxobutanoic acid?
The IUPAC name of 4-[(2-hydroxy-4-methoxyphenyl)methylamino]-4-oxobutanoic acid (CID 20993607) is 4-[(2-hydroxy-4-methoxyphenyl)methylamino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[(2-hydroxy-4-methoxyphenyl)methylamino]-4-oxobutanoic acid?
The canonical SMILES for 4-[(2-hydroxy-4-methoxyphenyl)methylamino]-4-oxobutanoic acid is COc1ccc(CNC(=O)CCC(=O)O)c(O)c1.
What is the InChIKey of 4-[(2-hydroxy-4-methoxyphenyl)methylamino]-4-oxobutanoic acid?
The InChIKey is MAYLADMXHLDGRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO5/c1-18-9-3-2-8(10(14)6-9)7-13-11(15)4-5-12(16)17/h2-3,6,14H,4-5,7H2,1H3,(H,13,15)(H,16,17).
What are the key properties of 4-[(2-hydroxy-4-methoxyphenyl)methylamino]-4-oxobutanoic acid?
4-[(2-hydroxy-4-methoxyphenyl)methylamino]-4-oxobutanoic acid has a molecular weight of 253.25 g/mol, XLogP of 0.88, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-hydroxy-4-methoxyphenyl)methylamino]-4-oxobutanoic acid is sourced from PubChem (CID 20993607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).