3-[4-(2-ethylbutanoylamino)phenyl]butanoic acid

C16H23NO3 — CID 104501817

IUPAC3-[4-(2-ethylbutanoylamino)phenyl]butanoic acid
SMILESCCC(CC)C(=O)Nc1ccc(C(C)CC(=O)O)cc1
InChIInChI=1S/C16H23NO3/c1-4-12(5-2)16(20)17-14-8-6-13(7-9-14)11(3)10-15(18)19/h6-9,11-12H,4-5,10H2,1-3H3,(H,17,20)(H,18,19)
InChIKeyNIBYFRQIKZAKGH-UHFFFAOYSA-N
MW277.36 g/mol
LogP3.64
Rot. Bonds7

About 3-[4-(2-ethylbutanoylamino)phenyl]butanoic acid

3-[4-(2-ethylbutanoylamino)phenyl]butanoic acid (PubChem CID 104501817) has the molecular formula C16H23NO3 and a molecular weight of 277.36 g/mol. Its IUPAC name is 3-[4-(2-ethylbutanoylamino)phenyl]butanoic acid.

Molecular Properties

Compound Name3-[4-(2-ethylbutanoylamino)phenyl]butanoic acid
PubChem CID104501817
Molecular FormulaC16H23NO3
Molecular Weight277.36 g/mol
Exact Mass277.17
IUPAC Name3-[4-(2-ethylbutanoylamino)phenyl]butanoic acid
SMILESCCC(CC)C(=O)Nc1ccc(C(C)CC(=O)O)cc1
InChIInChI=1S/C16H23NO3/c1-4-12(5-2)16(20)17-14-8-6-13(7-9-14)11(3)10-15(18)19/h6-9,11-12H,4-5,10H2,1-3H3,(H,17,20)(H,18,19)
InChIKeyNIBYFRQIKZAKGH-UHFFFAOYSA-N
XLogP3.64
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.36
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-[4-[(2-amino-3-methylpentanoyl)amino]phenyl]butanoic acid
CID 104503054
3-[4-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]phenyl]butanoic acid
CID 104502997
3-[4-[[butan-2-yl(methyl)carbamoyl]amino]phenyl]butanoic acid
CID 104503290
3-[4-(2-acetamidopropanoylamino)phenyl]butanoic acid
CID 104501839
3-[4-[[(2R)-2-amino-4-methylpentanoyl]amino]phenyl]butanoic acid
CID 104903971
3-[4-[[(2R)-2-amino-3,3-dimethylbutanoyl]amino]phenyl]butanoic acid
CID 104503052
3-[4-(2-aminohexanoylamino)phenyl]butanoic acid
CID 104503078
3-[4-(diethylcarbamoylamino)phenyl]butanoic acid
CID 104501853
3-[4-(pentanoylamino)phenyl]butanoic acid
CID 113419992
3-[4-(propan-2-ylamino)phenyl]butanoic acid
CID 104503331
3-[4-[3-(ethylamino)butanoylamino]phenyl]butanoic acid
CID 104503048
3-[4-(2-phenylmethoxypropanoylamino)phenyl]butanoic acid
CID 113419980

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-ethylbutanoylamino)phenyl]butanoic acid?
The IUPAC name of 3-[4-(2-ethylbutanoylamino)phenyl]butanoic acid (CID 104501817) is 3-[4-(2-ethylbutanoylamino)phenyl]butanoic acid.
What is the SMILES notation for 3-[4-(2-ethylbutanoylamino)phenyl]butanoic acid?
The canonical SMILES for 3-[4-(2-ethylbutanoylamino)phenyl]butanoic acid is CCC(CC)C(=O)Nc1ccc(C(C)CC(=O)O)cc1.
What is the InChIKey of 3-[4-(2-ethylbutanoylamino)phenyl]butanoic acid?
The InChIKey is NIBYFRQIKZAKGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO3/c1-4-12(5-2)16(20)17-14-8-6-13(7-9-14)11(3)10-15(18)19/h6-9,11-12H,4-5,10H2,1-3H3,(H,17,20)(H,18,19).
What are the key properties of 3-[4-(2-ethylbutanoylamino)phenyl]butanoic acid?
3-[4-(2-ethylbutanoylamino)phenyl]butanoic acid has a molecular weight of 277.36 g/mol, XLogP of 3.64, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-ethylbutanoylamino)phenyl]butanoic acid is sourced from PubChem (CID 104501817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).