3-(butan-2-ylamino)-4-(4-ethylphenyl)-4-oxobutanoic acid

C16H23NO3 — CID 82322343

IUPAC3-(butan-2-ylamino)-4-(4-ethylphenyl)-4-oxobutanoic acid
SMILESCCc1ccc(C(=O)C(CC(=O)O)NC(C)CC)cc1
InChIInChI=1S/C16H23NO3/c1-4-11(3)17-14(10-15(18)19)16(20)13-8-6-12(5-2)7-9-13/h6-9,11,14,17H,4-5,10H2,1-3H3,(H,18,19)
InChIKeyHSAAZJJPSFALND-UHFFFAOYSA-N
MW277.36 g/mol
LogP2.66
Rot. Bonds8

About 3-(butan-2-ylamino)-4-(4-ethylphenyl)-4-oxobutanoic acid

3-(butan-2-ylamino)-4-(4-ethylphenyl)-4-oxobutanoic acid (PubChem CID 82322343) has the molecular formula C16H23NO3 and a molecular weight of 277.36 g/mol. Its IUPAC name is 3-(butan-2-ylamino)-4-(4-ethylphenyl)-4-oxobutanoic acid.

Molecular Properties

Compound Name3-(butan-2-ylamino)-4-(4-ethylphenyl)-4-oxobutanoic acid
PubChem CID82322343
Molecular FormulaC16H23NO3
Molecular Weight277.36 g/mol
Exact Mass277.17
IUPAC Name3-(butan-2-ylamino)-4-(4-ethylphenyl)-4-oxobutanoic acid
SMILESCCc1ccc(C(=O)C(CC(=O)O)NC(C)CC)cc1
InChIInChI=1S/C16H23NO3/c1-4-11(3)17-14(10-15(18)19)16(20)13-8-6-12(5-2)7-9-13/h6-9,11,14,17H,4-5,10H2,1-3H3,(H,18,19)
InChIKeyHSAAZJJPSFALND-UHFFFAOYSA-N
XLogP2.66
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.36
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-(4-ethylphenyl)-3-(2-methoxyethylamino)-4-oxobutanoic acid
CID 82322357
3-(butan-2-ylamino)-4-oxopentanoic acid
CID 82322638
methyl 3-(butan-2-ylamino)-4-(4-methoxyphenyl)-4-oxobutanoate
CID 82348331
2-(butan-2-ylamino)-1-phenylpentan-1-one;hydrochloride
CID 172871870
5-(4-ethylphenyl)-4-(methylamino)-5-oxopentanoic acid
CID 82347772
4-(4-butan-2-ylphenyl)-3-(ethylamino)-4-oxobutanoic acid
CID 82322816
1-(4-ethylphenyl)-2-phenylpropan-1-one
CID 14686087
3-[(4-ethylphenyl)carbamoylamino]butanoic acid
CID 61190715
3-[ethyl-(4-ethylbenzoyl)amino]butanoic acid
CID 62821555
4-(2,5-diethylanilino)-3-methyl-4-oxobutanoic acid
CID 146081775
4-ethylbenzoic acid;formaldehyde
CID 155718391
3-(methylamino)-4-oxo-4-(4-propan-2-ylphenyl)butanoic acid
CID 82322375

Frequently Asked Questions

What is the IUPAC name of 3-(butan-2-ylamino)-4-(4-ethylphenyl)-4-oxobutanoic acid?
The IUPAC name of 3-(butan-2-ylamino)-4-(4-ethylphenyl)-4-oxobutanoic acid (CID 82322343) is 3-(butan-2-ylamino)-4-(4-ethylphenyl)-4-oxobutanoic acid.
What is the SMILES notation for 3-(butan-2-ylamino)-4-(4-ethylphenyl)-4-oxobutanoic acid?
The canonical SMILES for 3-(butan-2-ylamino)-4-(4-ethylphenyl)-4-oxobutanoic acid is CCc1ccc(C(=O)C(CC(=O)O)NC(C)CC)cc1.
What is the InChIKey of 3-(butan-2-ylamino)-4-(4-ethylphenyl)-4-oxobutanoic acid?
The InChIKey is HSAAZJJPSFALND-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO3/c1-4-11(3)17-14(10-15(18)19)16(20)13-8-6-12(5-2)7-9-13/h6-9,11,14,17H,4-5,10H2,1-3H3,(H,18,19).
What are the key properties of 3-(butan-2-ylamino)-4-(4-ethylphenyl)-4-oxobutanoic acid?
3-(butan-2-ylamino)-4-(4-ethylphenyl)-4-oxobutanoic acid has a molecular weight of 277.36 g/mol, XLogP of 2.66, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(butan-2-ylamino)-4-(4-ethylphenyl)-4-oxobutanoic acid is sourced from PubChem (CID 82322343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).