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

C15H21NO5 — CID 66921479

IUPAC3-amino-3-(4-methoxyphenyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
SMILESCOc1ccc(C(N)(CC(=O)O)C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C15H21NO5/c1-14(2,3)21-13(19)15(16,9-12(17)18)10-5-7-11(20-4)8-6-10/h5-8H,9,16H2,1-4H3,(H,17,18)
InChIKeyHEMQXIKAHFDFNS-UHFFFAOYSA-N
MW295.34 g/mol
LogP1.67
Rot. Bonds5

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

3-amino-3-(4-methoxyphenyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid (PubChem CID 66921479) has the molecular formula C15H21NO5 and a molecular weight of 295.34 g/mol. Its IUPAC name is 3-amino-3-(4-methoxyphenyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid.

Molecular Properties

Compound Name3-amino-3-(4-methoxyphenyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
PubChem CID66921479
Molecular FormulaC15H21NO5
Molecular Weight295.34 g/mol
Exact Mass295.14
IUPAC Name3-amino-3-(4-methoxyphenyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
SMILESCOc1ccc(C(N)(CC(=O)O)C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C15H21NO5/c1-14(2,3)21-13(19)15(16,9-12(17)18)10-5-7-11(20-4)8-6-10/h5-8H,9,16H2,1-4H3,(H,17,18)
InChIKeyHEMQXIKAHFDFNS-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 ≤ 500295.34
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-amino-3-(3-methoxyphenyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 91405046
(3S)-3-amino-4-[(2-methylpropan-2-yl)oxy]-3-(6-methyl-3-pyridinyl)-4-oxobutanoic acid
CID 174451830
1-O-tert-butyl 4-O-methyl 2-amino-2-(4-hydroxyphenyl)butanedioate
CID 67174815
ethyl 2-amino-2-(4-methoxyphenyl)butanoate
CID 5027941
tert-butyl (2R)-2-hydroxy-2-(4-methoxyphenyl)pent-4-ynoate
CID 134947165
ethyl (2R)-2,3-dihydroxy-2-(4-methoxyphenyl)propanoate
CID 121000481
3-(4-methoxyphenyl)-3-methylbutanamide
CID 50995659
methyl 3-amino-3-(4-methoxyphenyl)butanoate
CID 79848680
3-amino-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]butanoic acid
CID 82297847
3-ethoxy-2-(6-methoxynaphthalen-2-yl)-2-methyl-3-oxopropanoic acid
CID 101052171
ethyl 2,2-difluoro-3-hydroxy-3-(4-methoxyphenyl)butanoate
CID 10945637
2-[4-[2-amino-1-methoxy-3-[(2-methylpropan-2-yl)oxy]-1,3-dioxopropan-2-yl]phenyl]acetic acid
CID 57082417

Frequently Asked Questions

What is the IUPAC name of 3-amino-3-(4-methoxyphenyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid?
The IUPAC name of 3-amino-3-(4-methoxyphenyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid (CID 66921479) is 3-amino-3-(4-methoxyphenyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid.
What is the SMILES notation for 3-amino-3-(4-methoxyphenyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid?
The canonical SMILES for 3-amino-3-(4-methoxyphenyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid is COc1ccc(C(N)(CC(=O)O)C(=O)OC(C)(C)C)cc1.
What is the InChIKey of 3-amino-3-(4-methoxyphenyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid?
The InChIKey is HEMQXIKAHFDFNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO5/c1-14(2,3)21-13(19)15(16,9-12(17)18)10-5-7-11(20-4)8-6-10/h5-8H,9,16H2,1-4H3,(H,17,18).
What are the key properties of 3-amino-3-(4-methoxyphenyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid?
3-amino-3-(4-methoxyphenyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid has a molecular weight of 295.34 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-(4-methoxyphenyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid is sourced from PubChem (CID 66921479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).