4-[ethyl-[1-(3-hydroxyphenyl)ethyl]amino]-2,2-dimethyl-4-oxobutanoic acid

C16H23NO4 — CID 65302133

IUPAC4-[ethyl-[1-(3-hydroxyphenyl)ethyl]amino]-2,2-dimethyl-4-oxobutanoic acid
SMILESCCN(C(=O)CC(C)(C)C(=O)O)C(C)c1cccc(O)c1
InChIInChI=1S/C16H23NO4/c1-5-17(14(19)10-16(3,4)15(20)21)11(2)12-7-6-8-13(18)9-12/h6-9,11,18H,5,10H2,1-4H3,(H,20,21)
InChIKeyHZNBEECDYPATBB-UHFFFAOYSA-N
MW293.36 g/mol
LogP2.80
Rot. Bonds6

About 4-[ethyl-[1-(3-hydroxyphenyl)ethyl]amino]-2,2-dimethyl-4-oxobutanoic acid

4-[ethyl-[1-(3-hydroxyphenyl)ethyl]amino]-2,2-dimethyl-4-oxobutanoic acid (PubChem CID 65302133) has the molecular formula C16H23NO4 and a molecular weight of 293.36 g/mol. Its IUPAC name is 4-[ethyl-[1-(3-hydroxyphenyl)ethyl]amino]-2,2-dimethyl-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[ethyl-[1-(3-hydroxyphenyl)ethyl]amino]-2,2-dimethyl-4-oxobutanoic acid
PubChem CID65302133
Molecular FormulaC16H23NO4
Molecular Weight293.36 g/mol
Exact Mass293.16
IUPAC Name4-[ethyl-[1-(3-hydroxyphenyl)ethyl]amino]-2,2-dimethyl-4-oxobutanoic acid
SMILESCCN(C(=O)CC(C)(C)C(=O)O)C(C)c1cccc(O)c1
InChIInChI=1S/C16H23NO4/c1-5-17(14(19)10-16(3,4)15(20)21)11(2)12-7-6-8-13(18)9-12/h6-9,11,18H,5,10H2,1-4H3,(H,20,21)
InChIKeyHZNBEECDYPATBB-UHFFFAOYSA-N
XLogP2.80
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.36
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[2-[ethyl-[1-(3-hydroxyphenyl)ethyl]amino]-2-oxoethoxy]acetic acid
CID 61327317
(2S)-2-amino-N-ethyl-N-[1-(3-hydroxyphenyl)ethyl]-3-methylbutanamide
CID 61164790
N-ethyl-N-[1-(3-hydroxyphenyl)ethyl]-2-methoxypropanamide
CID 112696419
3-[(2S)-butan-2-yl]-1-ethyl-1-[(1S)-1-(3-hydroxyphenyl)ethyl]urea
CID 94797724
2-amino-N-ethyl-N-[1-(3-hydroxyphenyl)ethyl]hexanamide
CID 60953617
[(1S)-1-(3-hydroxyphenyl)ethyl]-(3-phenylbutyl)carbamic acid
CID 66857029
3-(3-acetylphenyl)-1-ethyl-1-[(1S)-1-(3-hydroxyphenyl)ethyl]urea
CID 94798542
N-ethyl-N-[1-(3-hydroxyphenyl)ethyl]-2-oxo-1H-pyridine-4-carboxamide
CID 103800325
N-ethyl-N-[1-(3-hydroxyphenyl)ethyl]-4-methylpiperidine-2-carboxamide
CID 114423553
N-ethyl-2-methoxy-N-[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]acetamide
CID 95571773
N-ethyl-4-hydroxy-N-[1-(3-hydroxyphenyl)ethyl]pyrrolidine-2-carboxamide
CID 60953284
3-(2,5-dichlorophenyl)-1-ethyl-1-[1-(3-hydroxyphenyl)ethyl]urea
CID 60609346

Frequently Asked Questions

What is the IUPAC name of 4-[ethyl-[1-(3-hydroxyphenyl)ethyl]amino]-2,2-dimethyl-4-oxobutanoic acid?
The IUPAC name of 4-[ethyl-[1-(3-hydroxyphenyl)ethyl]amino]-2,2-dimethyl-4-oxobutanoic acid (CID 65302133) is 4-[ethyl-[1-(3-hydroxyphenyl)ethyl]amino]-2,2-dimethyl-4-oxobutanoic acid.
What is the SMILES notation for 4-[ethyl-[1-(3-hydroxyphenyl)ethyl]amino]-2,2-dimethyl-4-oxobutanoic acid?
The canonical SMILES for 4-[ethyl-[1-(3-hydroxyphenyl)ethyl]amino]-2,2-dimethyl-4-oxobutanoic acid is CCN(C(=O)CC(C)(C)C(=O)O)C(C)c1cccc(O)c1.
What is the InChIKey of 4-[ethyl-[1-(3-hydroxyphenyl)ethyl]amino]-2,2-dimethyl-4-oxobutanoic acid?
The InChIKey is HZNBEECDYPATBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO4/c1-5-17(14(19)10-16(3,4)15(20)21)11(2)12-7-6-8-13(18)9-12/h6-9,11,18H,5,10H2,1-4H3,(H,20,21).
What are the key properties of 4-[ethyl-[1-(3-hydroxyphenyl)ethyl]amino]-2,2-dimethyl-4-oxobutanoic acid?
4-[ethyl-[1-(3-hydroxyphenyl)ethyl]amino]-2,2-dimethyl-4-oxobutanoic acid has a molecular weight of 293.36 g/mol, XLogP of 2.80, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[ethyl-[1-(3-hydroxyphenyl)ethyl]amino]-2,2-dimethyl-4-oxobutanoic acid is sourced from PubChem (CID 65302133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).