3-[[4-(4-ethylphenyl)-4-oxobutanoyl]amino]-2-methylpropanoic acid

C16H21NO4 — CID 120687518

IUPAC3-[[4-(4-ethylphenyl)-4-oxobutanoyl]amino]-2-methylpropanoic acid
SMILESCCc1ccc(C(=O)CCC(=O)NCC(C)C(=O)O)cc1
InChIInChI=1S/C16H21NO4/c1-3-12-4-6-13(7-5-12)14(18)8-9-15(19)17-10-11(2)16(20)21/h4-7,11H,3,8-10H2,1-2H3,(H,17,19)(H,20,21)
InChIKeyPZEHZIWTSCQSBJ-UHFFFAOYSA-N
MW291.35 g/mol
LogP2.05
Rot. Bonds8

About 3-[[4-(4-ethylphenyl)-4-oxobutanoyl]amino]-2-methylpropanoic acid

3-[[4-(4-ethylphenyl)-4-oxobutanoyl]amino]-2-methylpropanoic acid (PubChem CID 120687518) has the molecular formula C16H21NO4 and a molecular weight of 291.35 g/mol. Its IUPAC name is 3-[[4-(4-ethylphenyl)-4-oxobutanoyl]amino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[[4-(4-ethylphenyl)-4-oxobutanoyl]amino]-2-methylpropanoic acid
PubChem CID120687518
Molecular FormulaC16H21NO4
Molecular Weight291.35 g/mol
Exact Mass291.15
IUPAC Name3-[[4-(4-ethylphenyl)-4-oxobutanoyl]amino]-2-methylpropanoic acid
SMILESCCc1ccc(C(=O)CCC(=O)NCC(C)C(=O)O)cc1
InChIInChI=1S/C16H21NO4/c1-3-12-4-6-13(7-5-12)14(18)8-9-15(19)17-10-11(2)16(20)21/h4-7,11H,3,8-10H2,1-2H3,(H,17,19)(H,20,21)
InChIKeyPZEHZIWTSCQSBJ-UHFFFAOYSA-N
XLogP2.05
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[4-[[4-(4-ethylphenyl)-4-oxobutanoyl]amino]phenyl]-2-methylpropanoic acid
CID 120690041
4-(4-ethylphenyl)-N-(3-methylbutan-2-yl)-4-oxobutanamide
CID 78780258
4-(4-ethylphenyl)-N-[2-(furan-2-yl)-2-hydroxyethyl]-4-oxobutanamide
CID 110889375
N-(2-aminoethyl)-4-[4-(2-methylpropyl)phenyl]-4-oxobutanamide;hydrochloride
CID 119384014
4-(4-ethylphenyl)-N-(3-methoxypropyl)-4-oxobutanamide
CID 94041532
N-(3-ethyl-2-morpholin-4-ylpentyl)-4-(4-ethylphenyl)-4-oxobutanamide
CID 55550061
2-methyl-3-[4-(4-methylphenyl)butanoylamino]propanoic acid
CID 119236583
4-(4-ethylphenyl)-N-(furan-2-ylmethyl)-4-oxobutanamide
CID 30797918
N-(1-amino-2,3-dimethylbutan-2-yl)-4-(4-ethylphenyl)-4-oxobutanamide;hydrochloride
CID 119606616
N-(3-amino-2-methylpropyl)-4-oxo-4-(4-phenylphenyl)butanamide;hydrochloride
CID 119997393
4-(4-ethylphenyl)-N-(2-hydroxy-1-phenylethyl)-4-oxobutanamide
CID 110001369
N-(4-ethylphenyl)-4-(4-methylphenyl)-4-oxobutanamide
CID 2443081

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(4-ethylphenyl)-4-oxobutanoyl]amino]-2-methylpropanoic acid?
The IUPAC name of 3-[[4-(4-ethylphenyl)-4-oxobutanoyl]amino]-2-methylpropanoic acid (CID 120687518) is 3-[[4-(4-ethylphenyl)-4-oxobutanoyl]amino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[[4-(4-ethylphenyl)-4-oxobutanoyl]amino]-2-methylpropanoic acid?
The canonical SMILES for 3-[[4-(4-ethylphenyl)-4-oxobutanoyl]amino]-2-methylpropanoic acid is CCc1ccc(C(=O)CCC(=O)NCC(C)C(=O)O)cc1.
What is the InChIKey of 3-[[4-(4-ethylphenyl)-4-oxobutanoyl]amino]-2-methylpropanoic acid?
The InChIKey is PZEHZIWTSCQSBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO4/c1-3-12-4-6-13(7-5-12)14(18)8-9-15(19)17-10-11(2)16(20)21/h4-7,11H,3,8-10H2,1-2H3,(H,17,19)(H,20,21).
What are the key properties of 3-[[4-(4-ethylphenyl)-4-oxobutanoyl]amino]-2-methylpropanoic acid?
3-[[4-(4-ethylphenyl)-4-oxobutanoyl]amino]-2-methylpropanoic acid has a molecular weight of 291.35 g/mol, XLogP of 2.05, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(4-ethylphenyl)-4-oxobutanoyl]amino]-2-methylpropanoic acid is sourced from PubChem (CID 120687518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).