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

C14H19NO5 — CID 68676560

IUPAC2-amino-3-(4-hydroxyphenyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
SMILESCC(C)(C)OC(=O)C(c1ccc(O)cc1)C(N)C(=O)O
InChIInChI=1S/C14H19NO5/c1-14(2,3)20-13(19)10(11(15)12(17)18)8-4-6-9(16)7-5-8/h4-7,10-11,16H,15H2,1-3H3,(H,17,18)
InChIKeyKJXQZVOOUWXGHZ-UHFFFAOYSA-N
MW281.31 g/mol
LogP1.23
Rot. Bonds4

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

2-amino-3-(4-hydroxyphenyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid (PubChem CID 68676560) has the molecular formula C14H19NO5 and a molecular weight of 281.31 g/mol. Its IUPAC name is 2-amino-3-(4-hydroxyphenyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid.

Molecular Properties

Compound Name2-amino-3-(4-hydroxyphenyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
PubChem CID68676560
Molecular FormulaC14H19NO5
Molecular Weight281.31 g/mol
Exact Mass281.13
IUPAC Name2-amino-3-(4-hydroxyphenyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
SMILESCC(C)(C)OC(=O)C(c1ccc(O)cc1)C(N)C(=O)O
InChIInChI=1S/C14H19NO5/c1-14(2,3)20-13(19)10(11(15)12(17)18)8-4-6-9(16)7-5-8/h4-7,10-11,16H,15H2,1-3H3,(H,17,18)
InChIKeyKJXQZVOOUWXGHZ-UHFFFAOYSA-N
XLogP1.23
TPSA109.85 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 51.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-amino-4-[(2-methylpropan-2-yl)oxy]-3-naphthalen-2-yl-4-oxobutanoic acid
CID 57376493
ditert-butyl 2-[amino-(4-hydroxyphenyl)methyl]propanedioate
CID 174570665
4-O-tert-butyl 1-O-methyl 2-amino-3-phenylbutanedioate
CID 78069765
(3S)-3-amino-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-phenylbutanoic acid
CID 122198711
3-amino-2-(4-chlorophenyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 67538089
tert-butyl 2-(4-hydroxyphenyl)-2-[3-[[1-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]propylamino]acetate
CID 101086089
2-(4-hydroxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 20564816
tert-butyl 3-methyl-2-phenylpentanoate
CID 63896641
2-amino-3-methoxycarbonyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 175598067
tert-butyl 2-ethyl-4-(4-hydroxyphenyl)pentanoate
CID 59893070
tert-butyl 2-[(2-hydroxyacetyl)amino]-2-(4-hydroxyphenyl)acetate
CID 101086095
2-[1-(4-chlorophenyl)-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5,5,5-trifluoropentanoic acid
CID 123201454

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(4-hydroxyphenyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid?
The IUPAC name of 2-amino-3-(4-hydroxyphenyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid (CID 68676560) is 2-amino-3-(4-hydroxyphenyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid.
What is the SMILES notation for 2-amino-3-(4-hydroxyphenyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid?
The canonical SMILES for 2-amino-3-(4-hydroxyphenyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid is CC(C)(C)OC(=O)C(c1ccc(O)cc1)C(N)C(=O)O.
What is the InChIKey of 2-amino-3-(4-hydroxyphenyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid?
The InChIKey is KJXQZVOOUWXGHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO5/c1-14(2,3)20-13(19)10(11(15)12(17)18)8-4-6-9(16)7-5-8/h4-7,10-11,16H,15H2,1-3H3,(H,17,18).
What are the key properties of 2-amino-3-(4-hydroxyphenyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid?
2-amino-3-(4-hydroxyphenyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid has a molecular weight of 281.31 g/mol, XLogP of 1.23, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(4-hydroxyphenyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid is sourced from PubChem (CID 68676560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).