3-amino-3-(3-methoxyphenyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid

C15H21NO5 — CID 91405046

IUPAC3-amino-3-(3-methoxyphenyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
SMILESCOc1cccc(C(N)(CC(=O)O)C(=O)OC(C)(C)C)c1
InChIInChI=1S/C15H21NO5/c1-14(2,3)21-13(19)15(16,9-12(17)18)10-6-5-7-11(8-10)20-4/h5-8H,9,16H2,1-4H3,(H,17,18)
InChIKeyGIQXADGBQHVLQD-UHFFFAOYSA-N
MW295.33 g/mol
LogP1.67
Rot. Bonds5

About 3-amino-3-(3-methoxyphenyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid

3-amino-3-(3-methoxyphenyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid (PubChem CID 91405046) has the molecular formula C15H21NO5 and a molecular weight of 295.33 g/mol. Its IUPAC name is 3-amino-3-(3-methoxyphenyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid.

Molecular Properties

Compound Name3-amino-3-(3-methoxyphenyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
PubChem CID91405046
Molecular FormulaC15H21NO5
Molecular Weight295.33 g/mol
Exact Mass295.14
IUPAC Name3-amino-3-(3-methoxyphenyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
SMILESCOc1cccc(C(N)(CC(=O)O)C(=O)OC(C)(C)C)c1
InChIInChI=1S/C15H21NO5/c1-14(2,3)21-13(19)15(16,9-12(17)18)10-6-5-7-11(8-10)20-4/h5-8H,9,16H2,1-4H3,(H,17,18)
InChIKeyGIQXADGBQHVLQD-UHFFFAOYSA-N
XLogP1.67
TPSA98.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.33
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-amino-3-(4-methoxyphenyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 66921479
2-amino-2-(3-methoxyphenyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid
CID 129319861
(2S)-2-amino-2-(3-methoxyphenyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid
CID 138393509
tert-butyl 2-hydroxy-2-(3-methoxyphenyl)-3-oxobutanoate
CID 122212187
2-(3-methoxyphenyl)propane-1,2,3-tricarboxylic acid
CID 170564927
2-amino-2-(3-methoxyphenyl)propanoic acid
CID 4018837
2-bromo-2-(3-methoxyphenyl)propanoic acid
CID 19795685
1-(3-methoxyphenyl)-1-phenylethanol
CID 15680503
(1S)-1-(3-methoxyphenyl)-1-phenylethanol
CID 29415940
2-amino-2-(3-methoxyphenyl)propanamide
CID 60795453
(3S)-3-amino-4-[(2-methylpropan-2-yl)oxy]-3-(6-methyl-3-pyridinyl)-4-oxobutanoic acid
CID 174451830
tert-butyl 2-hydroxy-2-(3-methoxyphenyl)-3-oxotetradecanoate
CID 122212196

Frequently Asked Questions

What is the IUPAC name of 3-amino-3-(3-methoxyphenyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid?
The IUPAC name of 3-amino-3-(3-methoxyphenyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid (CID 91405046) is 3-amino-3-(3-methoxyphenyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid.
What is the SMILES notation for 3-amino-3-(3-methoxyphenyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid?
The canonical SMILES for 3-amino-3-(3-methoxyphenyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid is COc1cccc(C(N)(CC(=O)O)C(=O)OC(C)(C)C)c1.
What is the InChIKey of 3-amino-3-(3-methoxyphenyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid?
The InChIKey is GIQXADGBQHVLQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO5/c1-14(2,3)21-13(19)15(16,9-12(17)18)10-6-5-7-11(8-10)20-4/h5-8H,9,16H2,1-4H3,(H,17,18).
What are the key properties of 3-amino-3-(3-methoxyphenyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid?
3-amino-3-(3-methoxyphenyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid has a molecular weight of 295.33 g/mol, XLogP of 1.67, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-3-(3-methoxyphenyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid is sourced from PubChem (CID 91405046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).