2,2-dimethyl-3-(4-phenylbutanoylamino)propanoic acid

C15H21NO3 — CID 81370076

IUPAC2,2-dimethyl-3-(4-phenylbutanoylamino)propanoic acid
SMILESCC(C)(CNC(=O)CCCc1ccccc1)C(=O)O
InChIInChI=1S/C15H21NO3/c1-15(2,14(18)19)11-16-13(17)10-6-9-12-7-4-3-5-8-12/h3-5,7-8H,6,9-11H2,1-2H3,(H,16,17)(H,18,19)
InChIKeyFUELMOBQRPWLOI-UHFFFAOYSA-N
MW263.34 g/mol
LogP2.24
Rot. Bonds7

About 2,2-dimethyl-3-(4-phenylbutanoylamino)propanoic acid

2,2-dimethyl-3-(4-phenylbutanoylamino)propanoic acid (PubChem CID 81370076) has the molecular formula C15H21NO3 and a molecular weight of 263.34 g/mol. Its IUPAC name is 2,2-dimethyl-3-(4-phenylbutanoylamino)propanoic acid.

Molecular Properties

Compound Name2,2-dimethyl-3-(4-phenylbutanoylamino)propanoic acid
PubChem CID81370076
Molecular FormulaC15H21NO3
Molecular Weight263.34 g/mol
Exact Mass263.15
IUPAC Name2,2-dimethyl-3-(4-phenylbutanoylamino)propanoic acid
SMILESCC(C)(CNC(=O)CCCc1ccccc1)C(=O)O
InChIInChI=1S/C15H21NO3/c1-15(2,14(18)19)11-16-13(17)10-6-9-12-7-4-3-5-8-12/h3-5,7-8H,6,9-11H2,1-2H3,(H,16,17)(H,18,19)
InChIKeyFUELMOBQRPWLOI-UHFFFAOYSA-N
XLogP2.24
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 ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-[[2-(4-butylphenyl)acetyl]amino]-2,2-dimethylpropanoic acid
CID 81369144
N-(2,2-dimethylpropyl)-3-phenylpropanamide
CID 100801997
4-phenyl-N-(2-phenylethyl)butanamide;propane
CID 143447835
2,2,3-trimethyl-3-(4-phenylbutanoylamino)butanoic acid
CID 65261163
2,2-dimethyl-3-[3-(4-propan-2-ylphenyl)propanoylamino]propanoic acid
CID 119250000
2,2-dimethyl-3-(pentanoylamino)propanoic acid
CID 81367765
4-phenyl-N-prop-2-ynylbutanamide
CID 60769101
N-(2,2-dimethylpropyl)-4-(4-methylphenyl)butanamide
CID 177221343
N-(3-chloro-2,2-dimethylpropyl)-3-phenylpropanamide
CID 115364651
N-[2-(2,4-difluorophenyl)-2-hydroxypropyl]-4-phenylbutanamide
CID 111335375
N-(2-chloro-4,4-dimethylpentyl)-4-phenylbutanamide
CID 107156998
N-ethyl-6-phenylhexanamide
CID 70953257

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3-(4-phenylbutanoylamino)propanoic acid?
The IUPAC name of 2,2-dimethyl-3-(4-phenylbutanoylamino)propanoic acid (CID 81370076) is 2,2-dimethyl-3-(4-phenylbutanoylamino)propanoic acid.
What is the SMILES notation for 2,2-dimethyl-3-(4-phenylbutanoylamino)propanoic acid?
The canonical SMILES for 2,2-dimethyl-3-(4-phenylbutanoylamino)propanoic acid is CC(C)(CNC(=O)CCCc1ccccc1)C(=O)O.
What is the InChIKey of 2,2-dimethyl-3-(4-phenylbutanoylamino)propanoic acid?
The InChIKey is FUELMOBQRPWLOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO3/c1-15(2,14(18)19)11-16-13(17)10-6-9-12-7-4-3-5-8-12/h3-5,7-8H,6,9-11H2,1-2H3,(H,16,17)(H,18,19).
What are the key properties of 2,2-dimethyl-3-(4-phenylbutanoylamino)propanoic acid?
2,2-dimethyl-3-(4-phenylbutanoylamino)propanoic acid has a molecular weight of 263.34 g/mol, XLogP of 2.24, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3-(4-phenylbutanoylamino)propanoic acid is sourced from PubChem (CID 81370076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).