3-[ethyl-[1-(2-hydroxy-5-methoxyphenyl)ethyl]amino]-2-methylpropanoic acid

C15H23NO4 — CID 65061561

IUPAC3-[ethyl-[1-(2-hydroxy-5-methoxyphenyl)ethyl]amino]-2-methylpropanoic acid
SMILESCCN(CC(C)C(=O)O)C(C)c1cc(OC)ccc1O
InChIInChI=1S/C15H23NO4/c1-5-16(9-10(2)15(18)19)11(3)13-8-12(20-4)6-7-14(13)17/h6-8,10-11,17H,5,9H2,1-4H3,(H,18,19)
InChIKeyGAWDLVAHHCWJKB-UHFFFAOYSA-N
MW281.35 g/mol
LogP2.50
Rot. Bonds7

About 3-[ethyl-[1-(2-hydroxy-5-methoxyphenyl)ethyl]amino]-2-methylpropanoic acid

3-[ethyl-[1-(2-hydroxy-5-methoxyphenyl)ethyl]amino]-2-methylpropanoic acid (PubChem CID 65061561) has the molecular formula C15H23NO4 and a molecular weight of 281.35 g/mol. Its IUPAC name is 3-[ethyl-[1-(2-hydroxy-5-methoxyphenyl)ethyl]amino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[ethyl-[1-(2-hydroxy-5-methoxyphenyl)ethyl]amino]-2-methylpropanoic acid
PubChem CID65061561
Molecular FormulaC15H23NO4
Molecular Weight281.35 g/mol
Exact Mass281.16
IUPAC Name3-[ethyl-[1-(2-hydroxy-5-methoxyphenyl)ethyl]amino]-2-methylpropanoic acid
SMILESCCN(CC(C)C(=O)O)C(C)c1cc(OC)ccc1O
InChIInChI=1S/C15H23NO4/c1-5-16(9-10(2)15(18)19)11(3)13-8-12(20-4)6-7-14(13)17/h6-8,10-11,17H,5,9H2,1-4H3,(H,18,19)
InChIKeyGAWDLVAHHCWJKB-UHFFFAOYSA-N
XLogP2.50
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.35
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[1-(2,4-dimethoxyphenyl)ethyl-ethylamino]-2-methylpropanoic acid
CID 65062094
2-[1-(2-hydroxy-5-methoxyphenyl)ethyl-(2-methoxyethyl)amino]acetic acid
CID 65067057
2-[butan-2-yl-[1-(2-hydroxy-5-methoxyphenyl)ethyl]amino]acetic acid
CID 65057985
2-[1-(2-hydroxy-5-methoxyphenyl)ethyl-(2,2,2-trifluoroethyl)amino]acetic acid
CID 79264175
3-[1-(4-methoxyphenyl)ethyl-methylamino]-2-methylpropanoic acid
CID 65071757
3-[ethyl(1-naphthalen-1-ylethyl)amino]-2-methylpropanoic acid
CID 65060972
3-[ethyl-[1-(4-propan-2-ylphenyl)ethyl]amino]-2-methylpropanoic acid
CID 65060726
3-[(4-methoxyphenyl)methyl-propan-2-ylamino]-2-methylpropanoic acid
CID 82328647
(2-hydroxy-5-methoxyphenyl)methanediol
CID 69473075
2-[1-[3-aminopropyl(methyl)amino]ethyl]-4-methoxyphenol
CID 115318691
2-[1-(2,5-dimethoxyphenyl)ethyl-(2-methoxyethyl)amino]acetic acid
CID 65067105
2-(1-aminopropyl)-4-methoxyphenol
CID 19748508

Frequently Asked Questions

What is the IUPAC name of 3-[ethyl-[1-(2-hydroxy-5-methoxyphenyl)ethyl]amino]-2-methylpropanoic acid?
The IUPAC name of 3-[ethyl-[1-(2-hydroxy-5-methoxyphenyl)ethyl]amino]-2-methylpropanoic acid (CID 65061561) is 3-[ethyl-[1-(2-hydroxy-5-methoxyphenyl)ethyl]amino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[ethyl-[1-(2-hydroxy-5-methoxyphenyl)ethyl]amino]-2-methylpropanoic acid?
The canonical SMILES for 3-[ethyl-[1-(2-hydroxy-5-methoxyphenyl)ethyl]amino]-2-methylpropanoic acid is CCN(CC(C)C(=O)O)C(C)c1cc(OC)ccc1O.
What is the InChIKey of 3-[ethyl-[1-(2-hydroxy-5-methoxyphenyl)ethyl]amino]-2-methylpropanoic acid?
The InChIKey is GAWDLVAHHCWJKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO4/c1-5-16(9-10(2)15(18)19)11(3)13-8-12(20-4)6-7-14(13)17/h6-8,10-11,17H,5,9H2,1-4H3,(H,18,19).
What are the key properties of 3-[ethyl-[1-(2-hydroxy-5-methoxyphenyl)ethyl]amino]-2-methylpropanoic acid?
3-[ethyl-[1-(2-hydroxy-5-methoxyphenyl)ethyl]amino]-2-methylpropanoic acid has a molecular weight of 281.35 g/mol, XLogP of 2.50, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[ethyl-[1-(2-hydroxy-5-methoxyphenyl)ethyl]amino]-2-methylpropanoic acid is sourced from PubChem (CID 65061561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).