4-[(2-hydroxy-3-methoxyphenyl)methylamino]-4-oxobutanoic acid

C12H15NO5 — CID 9151041

IUPAC4-[(2-hydroxy-3-methoxyphenyl)methylamino]-4-oxobutanoic acid
SMILESCOc1cccc(CNC(=O)CCC(=O)O)c1O
InChIInChI=1S/C12H15NO5/c1-18-9-4-2-3-8(12(9)17)7-13-10(14)5-6-11(15)16/h2-4,17H,5-7H2,1H3,(H,13,14)(H,15,16)
InChIKeyXYLBEUVQVNPYQR-UHFFFAOYSA-N
MW253.25 g/mol
LogP0.88
Rot. Bonds6

About 4-[(2-hydroxy-3-methoxyphenyl)methylamino]-4-oxobutanoic acid

4-[(2-hydroxy-3-methoxyphenyl)methylamino]-4-oxobutanoic acid (PubChem CID 9151041) has the molecular formula C12H15NO5 and a molecular weight of 253.25 g/mol. Its IUPAC name is 4-[(2-hydroxy-3-methoxyphenyl)methylamino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[(2-hydroxy-3-methoxyphenyl)methylamino]-4-oxobutanoic acid
PubChem CID9151041
Molecular FormulaC12H15NO5
Molecular Weight253.25 g/mol
Exact Mass253.10
IUPAC Name4-[(2-hydroxy-3-methoxyphenyl)methylamino]-4-oxobutanoic acid
SMILESCOc1cccc(CNC(=O)CCC(=O)O)c1O
InChIInChI=1S/C12H15NO5/c1-18-9-4-2-3-8(12(9)17)7-13-10(14)5-6-11(15)16/h2-4,17H,5-7H2,1H3,(H,13,14)(H,15,16)
InChIKeyXYLBEUVQVNPYQR-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,N'-bis[(2-hydroxy-3-methoxyphenyl)methyl]oxamide
CID 139206905
4-[(5-fluoro-2-methoxyphenyl)methylamino]-4-oxobutanoic acid
CID 94691306
4-[[3-methoxy-2-[(4-methylphenyl)methoxy]phenyl]methylamino]-4-oxobutanoic acid
CID 20987474
4-[[2-[2-(4-fluorophenoxy)ethoxy]-3-methoxyphenyl]methylamino]-4-oxobutanoic acid
CID 20989636
2-[2-[2-[(2-hydroxy-3-methoxyphenyl)methylamino]-2-oxoethyl]-1,3-thiazol-4-yl]acetic acid
CID 9148029
4-[2-(2-hydroxy-3-methoxyphenyl)ethylamino]-4-oxobutanoate
CID 9151605
N-[(2-methoxyphenyl)methyl]-4-oxo-4-phenylbutanamide
CID 9246368
2-N,6-N-bis[(2-hydroxy-3-methoxyphenyl)methyl]pyridine-2,6-dicarboxamide
CID 155884619
4-[(5-bromo-2-methoxyphenyl)methylamino]-4-oxobutanoic acid
CID 115163690
4-[(2-chloro-4,5-dimethoxyphenyl)methylamino]-4-oxobutanoic acid
CID 54785552
4-[[4-methoxy-3-(naphthalen-1-ylmethoxy)phenyl]methylamino]-4-oxobutanoic acid
CID 20989299
4-[[3-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylamino]-4-oxobutanoic acid
CID 22680860

Frequently Asked Questions

What is the IUPAC name of 4-[(2-hydroxy-3-methoxyphenyl)methylamino]-4-oxobutanoic acid?
The IUPAC name of 4-[(2-hydroxy-3-methoxyphenyl)methylamino]-4-oxobutanoic acid (CID 9151041) is 4-[(2-hydroxy-3-methoxyphenyl)methylamino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[(2-hydroxy-3-methoxyphenyl)methylamino]-4-oxobutanoic acid?
The canonical SMILES for 4-[(2-hydroxy-3-methoxyphenyl)methylamino]-4-oxobutanoic acid is COc1cccc(CNC(=O)CCC(=O)O)c1O.
What is the InChIKey of 4-[(2-hydroxy-3-methoxyphenyl)methylamino]-4-oxobutanoic acid?
The InChIKey is XYLBEUVQVNPYQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO5/c1-18-9-4-2-3-8(12(9)17)7-13-10(14)5-6-11(15)16/h2-4,17H,5-7H2,1H3,(H,13,14)(H,15,16).
What are the key properties of 4-[(2-hydroxy-3-methoxyphenyl)methylamino]-4-oxobutanoic acid?
4-[(2-hydroxy-3-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-3-methoxyphenyl)methylamino]-4-oxobutanoic acid is sourced from PubChem (CID 9151041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).