3-[4-(3-methylpentanoylamino)phenyl]propanoic acid

C15H21NO3 — CID 114873832

IUPAC3-[4-(3-methylpentanoylamino)phenyl]propanoic acid
SMILESCCC(C)CC(=O)Nc1ccc(CCC(=O)O)cc1
InChIInChI=1S/C15H21NO3/c1-3-11(2)10-14(17)16-13-7-4-12(5-8-13)6-9-15(18)19/h4-5,7-8,11H,3,6,9-10H2,1-2H3,(H,16,17)(H,18,19)
InChIKeyZOXYLNZVZKEUSU-UHFFFAOYSA-N
MW263.34 g/mol
LogP3.08
Rot. Bonds7

About 3-[4-(3-methylpentanoylamino)phenyl]propanoic acid

3-[4-(3-methylpentanoylamino)phenyl]propanoic acid (PubChem CID 114873832) has the molecular formula C15H21NO3 and a molecular weight of 263.34 g/mol. Its IUPAC name is 3-[4-(3-methylpentanoylamino)phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-(3-methylpentanoylamino)phenyl]propanoic acid
PubChem CID114873832
Molecular FormulaC15H21NO3
Molecular Weight263.34 g/mol
Exact Mass263.15
IUPAC Name3-[4-(3-methylpentanoylamino)phenyl]propanoic acid
SMILESCCC(C)CC(=O)Nc1ccc(CCC(=O)O)cc1
InChIInChI=1S/C15H21NO3/c1-3-11(2)10-14(17)16-13-7-4-12(5-8-13)6-9-15(18)19/h4-5,7-8,11H,3,6,9-10H2,1-2H3,(H,16,17)(H,18,19)
InChIKeyZOXYLNZVZKEUSU-UHFFFAOYSA-N
XLogP3.08
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-[4-[(4-methoxy-3-methylbutanoyl)amino]phenyl]propanoic acid
CID 115339392
N-[4-(ethylaminomethyl)phenyl]-3-methylpentanamide
CID 106910059
3-[4-[3-(3,5-dimethylpyrazol-1-yl)butanoylamino]phenyl]propanoic acid
CID 119252268
N-[4-[3-(4-ethylphenyl)propanoylamino]phenyl]-3-methylbutanamide
CID 33025303
3-[4-(octanoylamino)phenyl]propanoic acid
CID 81370098
3-[4-[[2-(diethylsulfamoyl)acetyl]amino]phenyl]propanoic acid
CID 119252347
3-[4-[(2-aminoacetyl)amino]phenyl]propanoic acid;hydrochloride
CID 54611935
3-[4-[2-(methylamino)propanoylamino]phenyl]propanoic acid
CID 115339976
3-[4-[[2-(4-propan-2-ylsulfonylphenyl)acetyl]amino]phenyl]propanoic acid
CID 120528412
3-[4-(2-phenylbutanoylamino)phenyl]propanoic acid
CID 119252366
4-amino-N-(4-ethylphenyl)-3-methylbutanamide
CID 81071859
3-[4-(carboniodidoylamino)phenyl]propanoic acid
CID 145154280

Frequently Asked Questions

What is the IUPAC name of 3-[4-(3-methylpentanoylamino)phenyl]propanoic acid?
The IUPAC name of 3-[4-(3-methylpentanoylamino)phenyl]propanoic acid (CID 114873832) is 3-[4-(3-methylpentanoylamino)phenyl]propanoic acid.
What is the SMILES notation for 3-[4-(3-methylpentanoylamino)phenyl]propanoic acid?
The canonical SMILES for 3-[4-(3-methylpentanoylamino)phenyl]propanoic acid is CCC(C)CC(=O)Nc1ccc(CCC(=O)O)cc1.
What is the InChIKey of 3-[4-(3-methylpentanoylamino)phenyl]propanoic acid?
The InChIKey is ZOXYLNZVZKEUSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO3/c1-3-11(2)10-14(17)16-13-7-4-12(5-8-13)6-9-15(18)19/h4-5,7-8,11H,3,6,9-10H2,1-2H3,(H,16,17)(H,18,19).
What are the key properties of 3-[4-(3-methylpentanoylamino)phenyl]propanoic acid?
3-[4-(3-methylpentanoylamino)phenyl]propanoic acid has a molecular weight of 263.34 g/mol, XLogP of 3.08, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3-methylpentanoylamino)phenyl]propanoic acid is sourced from PubChem (CID 114873832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).