3-(3-cyclobutylpropanoylamino)-2-methyl-3-phenylpropanoic acid

C17H23NO3 — CID 120522194

IUPAC3-(3-cyclobutylpropanoylamino)-2-methyl-3-phenylpropanoic acid
SMILESCC(C(=O)O)C(NC(=O)CCC1CCC1)c1ccccc1
InChIInChI=1S/C17H23NO3/c1-12(17(20)21)16(14-8-3-2-4-9-14)18-15(19)11-10-13-6-5-7-13/h2-4,8-9,12-13,16H,5-7,10-11H2,1H3,(H,18,19)(H,20,21)
InChIKeyRKWHUNOEHDHPLW-UHFFFAOYSA-N
MW289.38 g/mol
LogP3.14
Rot. Bonds7

About 3-(3-cyclobutylpropanoylamino)-2-methyl-3-phenylpropanoic acid

3-(3-cyclobutylpropanoylamino)-2-methyl-3-phenylpropanoic acid (PubChem CID 120522194) has the molecular formula C17H23NO3 and a molecular weight of 289.38 g/mol. Its IUPAC name is 3-(3-cyclobutylpropanoylamino)-2-methyl-3-phenylpropanoic acid.

Molecular Properties

Compound Name3-(3-cyclobutylpropanoylamino)-2-methyl-3-phenylpropanoic acid
PubChem CID120522194
Molecular FormulaC17H23NO3
Molecular Weight289.38 g/mol
Exact Mass289.17
IUPAC Name3-(3-cyclobutylpropanoylamino)-2-methyl-3-phenylpropanoic acid
SMILESCC(C(=O)O)C(NC(=O)CCC1CCC1)c1ccccc1
InChIInChI=1S/C17H23NO3/c1-12(17(20)21)16(14-8-3-2-4-9-14)18-15(19)11-10-13-6-5-7-13/h2-4,8-9,12-13,16H,5-7,10-11H2,1H3,(H,18,19)(H,20,21)
InChIKeyRKWHUNOEHDHPLW-UHFFFAOYSA-N
XLogP3.14
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-(3-cyclopropylpropanoylamino)-2-methyl-3-phenylpropanoic acid
CID 119219119
(2S,3R)-2-methyl-3-[3-[(2R,5R)-5-methyloxolan-2-yl]propanoylamino]-3-phenylpropanoic acid
CID 125150461
3-[4-(cyclopropanecarbonylamino)butanoylamino]-2-methyl-3-phenylpropanoic acid
CID 119219157
3-cyclopentyl-N-[(1R)-2-hydroxy-1-phenylethyl]propanamide
CID 103772689
2-methyl-3-phenyl-3-(3-phenylbutanoylamino)propanoic acid
CID 119218736
3-(oxan-4-yl)-N-(1-phenylethyl)propanamide
CID 84578473
3-[[5-(dimethylamino)-5-oxopentanoyl]amino]-2-methyl-3-phenylpropanoic acid
CID 119219112
2-methyl-3-[[2-(2-methylcyclohexyl)oxyacetyl]amino]-3-phenylpropanoic acid
CID 119219183
(2S)-2-(3-cyclobutylpropanoylamino)-3-methylbutanoic acid
CID 119360684
3-[3-(furan-2-yl)propanoylamino]-2-methyl-3-phenylpropanoic acid
CID 119218976
2-(3-cyclobutylpropanoylamino)-2-naphthalen-2-ylacetic acid
CID 120543456
(2S)-2-phenyl-2-(3-piperidin-4-ylpropanoylamino)acetic acid
CID 103870984

Frequently Asked Questions

What is the IUPAC name of 3-(3-cyclobutylpropanoylamino)-2-methyl-3-phenylpropanoic acid?
The IUPAC name of 3-(3-cyclobutylpropanoylamino)-2-methyl-3-phenylpropanoic acid (CID 120522194) is 3-(3-cyclobutylpropanoylamino)-2-methyl-3-phenylpropanoic acid.
What is the SMILES notation for 3-(3-cyclobutylpropanoylamino)-2-methyl-3-phenylpropanoic acid?
The canonical SMILES for 3-(3-cyclobutylpropanoylamino)-2-methyl-3-phenylpropanoic acid is CC(C(=O)O)C(NC(=O)CCC1CCC1)c1ccccc1.
What is the InChIKey of 3-(3-cyclobutylpropanoylamino)-2-methyl-3-phenylpropanoic acid?
The InChIKey is RKWHUNOEHDHPLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO3/c1-12(17(20)21)16(14-8-3-2-4-9-14)18-15(19)11-10-13-6-5-7-13/h2-4,8-9,12-13,16H,5-7,10-11H2,1H3,(H,18,19)(H,20,21).
What are the key properties of 3-(3-cyclobutylpropanoylamino)-2-methyl-3-phenylpropanoic acid?
3-(3-cyclobutylpropanoylamino)-2-methyl-3-phenylpropanoic acid has a molecular weight of 289.38 g/mol, XLogP of 3.14, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-cyclobutylpropanoylamino)-2-methyl-3-phenylpropanoic acid is sourced from PubChem (CID 120522194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).