4-(2-aminoethoxy)-3,3-dimethyl-4-oxo-2-(1-phenylethyl)butanoic acid

C16H23NO4 — CID 155483536

IUPAC4-(2-aminoethoxy)-3,3-dimethyl-4-oxo-2-(1-phenylethyl)butanoic acid
SMILESCC(c1ccccc1)C(C(=O)O)C(C)(C)C(=O)OCCN
InChIInChI=1S/C16H23NO4/c1-11(12-7-5-4-6-8-12)13(14(18)19)16(2,3)15(20)21-10-9-17/h4-8,11,13H,9-10,17H2,1-3H3,(H,18,19)
InChIKeyYVRXXPJQHLKDEJ-UHFFFAOYSA-N
MW293.36 g/mol
LogP2.02
Rot. Bonds7

About 4-(2-aminoethoxy)-3,3-dimethyl-4-oxo-2-(1-phenylethyl)butanoic acid

4-(2-aminoethoxy)-3,3-dimethyl-4-oxo-2-(1-phenylethyl)butanoic acid (PubChem CID 155483536) has the molecular formula C16H23NO4 and a molecular weight of 293.36 g/mol. Its IUPAC name is 4-(2-aminoethoxy)-3,3-dimethyl-4-oxo-2-(1-phenylethyl)butanoic acid.

Molecular Properties

Compound Name4-(2-aminoethoxy)-3,3-dimethyl-4-oxo-2-(1-phenylethyl)butanoic acid
PubChem CID155483536
Molecular FormulaC16H23NO4
Molecular Weight293.36 g/mol
Exact Mass293.16
IUPAC Name4-(2-aminoethoxy)-3,3-dimethyl-4-oxo-2-(1-phenylethyl)butanoic acid
SMILESCC(c1ccccc1)C(C(=O)O)C(C)(C)C(=O)OCCN
InChIInChI=1S/C16H23NO4/c1-11(12-7-5-4-6-8-12)13(14(18)19)16(2,3)15(20)21-10-9-17/h4-8,11,13H,9-10,17H2,1-3H3,(H,18,19)
InChIKeyYVRXXPJQHLKDEJ-UHFFFAOYSA-N
XLogP2.02
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.36
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(aminomethyl)-3-phenylbutanoic acid
CID 69267267
(2R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-3-phenylbutanoic acid
CID 174297435
butyl 2,2-dimethyl-3-(1-phenylethylsulfanyl)propanoate
CID 176571481
benzyl 3-hydroxy-2,2-dimethyl-3-phenylpropanoate
CID 101128345
2-(1-phenylethyl)butanedioic acid
CID 2837676
(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-[(1R)-1-phenylethyl]butanoic acid
CID 67209959
4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-[(1S)-1-phenylethyl]butanoic acid
CID 67209446
(3S)-2-methyl-3-phenylbutan-1-amine
CID 143116656
2-methyl-3-phenylbutanoic acid
CID 29759
chloromethyl 2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-phenylbutanoate
CID 142462213
1-phenylethyl 6-amino-4,4-dimethylhexanoate
CID 65285278
[(3S,4S)-3,4-dihydroxy-4-phenylbutyl] 2,2-dimethylpropanoate
CID 118379236

Frequently Asked Questions

What is the IUPAC name of 4-(2-aminoethoxy)-3,3-dimethyl-4-oxo-2-(1-phenylethyl)butanoic acid?
The IUPAC name of 4-(2-aminoethoxy)-3,3-dimethyl-4-oxo-2-(1-phenylethyl)butanoic acid (CID 155483536) is 4-(2-aminoethoxy)-3,3-dimethyl-4-oxo-2-(1-phenylethyl)butanoic acid.
What is the SMILES notation for 4-(2-aminoethoxy)-3,3-dimethyl-4-oxo-2-(1-phenylethyl)butanoic acid?
The canonical SMILES for 4-(2-aminoethoxy)-3,3-dimethyl-4-oxo-2-(1-phenylethyl)butanoic acid is CC(c1ccccc1)C(C(=O)O)C(C)(C)C(=O)OCCN.
What is the InChIKey of 4-(2-aminoethoxy)-3,3-dimethyl-4-oxo-2-(1-phenylethyl)butanoic acid?
The InChIKey is YVRXXPJQHLKDEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO4/c1-11(12-7-5-4-6-8-12)13(14(18)19)16(2,3)15(20)21-10-9-17/h4-8,11,13H,9-10,17H2,1-3H3,(H,18,19).
What are the key properties of 4-(2-aminoethoxy)-3,3-dimethyl-4-oxo-2-(1-phenylethyl)butanoic acid?
4-(2-aminoethoxy)-3,3-dimethyl-4-oxo-2-(1-phenylethyl)butanoic acid has a molecular weight of 293.36 g/mol, XLogP of 2.02, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-aminoethoxy)-3,3-dimethyl-4-oxo-2-(1-phenylethyl)butanoic acid is sourced from PubChem (CID 155483536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).