3-[4-[(4-methoxy-3-methylbutanoyl)amino]phenyl]propanoic acid

C15H21NO4 — CID 115339392

IUPAC3-[4-[(4-methoxy-3-methylbutanoyl)amino]phenyl]propanoic acid
SMILESCOCC(C)CC(=O)Nc1ccc(CCC(=O)O)cc1
InChIInChI=1S/C15H21NO4/c1-11(10-20-2)9-14(17)16-13-6-3-12(4-7-13)5-8-15(18)19/h3-4,6-7,11H,5,8-10H2,1-2H3,(H,16,17)(H,18,19)
InChIKeyRSJUJGJGJRQPTE-UHFFFAOYSA-N
MW279.34 g/mol
LogP2.31
Rot. Bonds8

About 3-[4-[(4-methoxy-3-methylbutanoyl)amino]phenyl]propanoic acid

3-[4-[(4-methoxy-3-methylbutanoyl)amino]phenyl]propanoic acid (PubChem CID 115339392) has the molecular formula C15H21NO4 and a molecular weight of 279.34 g/mol. Its IUPAC name is 3-[4-[(4-methoxy-3-methylbutanoyl)amino]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[(4-methoxy-3-methylbutanoyl)amino]phenyl]propanoic acid
PubChem CID115339392
Molecular FormulaC15H21NO4
Molecular Weight279.34 g/mol
Exact Mass279.15
IUPAC Name3-[4-[(4-methoxy-3-methylbutanoyl)amino]phenyl]propanoic acid
SMILESCOCC(C)CC(=O)Nc1ccc(CCC(=O)O)cc1
InChIInChI=1S/C15H21NO4/c1-11(10-20-2)9-14(17)16-13-6-3-12(4-7-13)5-8-15(18)19/h3-4,6-7,11H,5,8-10H2,1-2H3,(H,16,17)(H,18,19)
InChIKeyRSJUJGJGJRQPTE-UHFFFAOYSA-N
XLogP2.31
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[4-(3-methylpentanoylamino)phenyl]propanoic acid
CID 114873832
3-[4-[(2-aminoacetyl)amino]phenyl]propanoic acid;hydrochloride
CID 54611935
3-[4-[3-(4-propoxyphenyl)propanoylamino]phenyl]propanoic acid
CID 119252286
3-[4-[2-(methylamino)propanoylamino]phenyl]propanoic acid
CID 115339976
3-[4-(3-methoxypropanoylamino)phenyl]-2-methylpropanoic acid
CID 120541337
3-[4-[[2-(4-propan-2-ylsulfonylphenyl)acetyl]amino]phenyl]propanoic acid
CID 120528412
3-[4-[3-(3,5-dimethylpyrazol-1-yl)butanoylamino]phenyl]propanoic acid
CID 119252268
3-[4-[[2-(3-propan-2-yloxyphenyl)acetyl]amino]phenyl]propanoic acid
CID 119252327
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-(carbamothioylamino)phenyl]propanoic acid
CID 23224886

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(4-methoxy-3-methylbutanoyl)amino]phenyl]propanoic acid?
The IUPAC name of 3-[4-[(4-methoxy-3-methylbutanoyl)amino]phenyl]propanoic acid (CID 115339392) is 3-[4-[(4-methoxy-3-methylbutanoyl)amino]phenyl]propanoic acid.
What is the SMILES notation for 3-[4-[(4-methoxy-3-methylbutanoyl)amino]phenyl]propanoic acid?
The canonical SMILES for 3-[4-[(4-methoxy-3-methylbutanoyl)amino]phenyl]propanoic acid is COCC(C)CC(=O)Nc1ccc(CCC(=O)O)cc1.
What is the InChIKey of 3-[4-[(4-methoxy-3-methylbutanoyl)amino]phenyl]propanoic acid?
The InChIKey is RSJUJGJGJRQPTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO4/c1-11(10-20-2)9-14(17)16-13-6-3-12(4-7-13)5-8-15(18)19/h3-4,6-7,11H,5,8-10H2,1-2H3,(H,16,17)(H,18,19).
What are the key properties of 3-[4-[(4-methoxy-3-methylbutanoyl)amino]phenyl]propanoic acid?
3-[4-[(4-methoxy-3-methylbutanoyl)amino]phenyl]propanoic acid has a molecular weight of 279.34 g/mol, XLogP of 2.31, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(4-methoxy-3-methylbutanoyl)amino]phenyl]propanoic acid is sourced from PubChem (CID 115339392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).