2-methyl-3-phenyl-3-(3-phenylbutanoylamino)propanoic acid

C20H23NO3 — CID 119218736

IUPAC2-methyl-3-phenyl-3-(3-phenylbutanoylamino)propanoic acid
SMILESCC(CC(=O)NC(c1ccccc1)C(C)C(=O)O)c1ccccc1
InChIInChI=1S/C20H23NO3/c1-14(16-9-5-3-6-10-16)13-18(22)21-19(15(2)20(23)24)17-11-7-4-8-12-17/h3-12,14-15,19H,13H2,1-2H3,(H,21,22)(H,23,24)
InChIKeySXQIWVMLBWGPCC-UHFFFAOYSA-N
MW325.41 g/mol
LogP3.76
Rot. Bonds7

About 2-methyl-3-phenyl-3-(3-phenylbutanoylamino)propanoic acid

2-methyl-3-phenyl-3-(3-phenylbutanoylamino)propanoic acid (PubChem CID 119218736) has the molecular formula C20H23NO3 and a molecular weight of 325.41 g/mol. Its IUPAC name is 2-methyl-3-phenyl-3-(3-phenylbutanoylamino)propanoic acid.

Molecular Properties

Compound Name2-methyl-3-phenyl-3-(3-phenylbutanoylamino)propanoic acid
PubChem CID119218736
Molecular FormulaC20H23NO3
Molecular Weight325.41 g/mol
Exact Mass325.17
IUPAC Name2-methyl-3-phenyl-3-(3-phenylbutanoylamino)propanoic acid
SMILESCC(CC(=O)NC(c1ccccc1)C(C)C(=O)O)c1ccccc1
InChIInChI=1S/C20H23NO3/c1-14(16-9-5-3-6-10-16)13-18(22)21-19(15(2)20(23)24)17-11-7-4-8-12-17/h3-12,14-15,19H,13H2,1-2H3,(H,21,22)(H,23,24)
InChIKeySXQIWVMLBWGPCC-UHFFFAOYSA-N
XLogP3.76
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.41
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-phenyl-N-(1-phenylethyl)butanamide
CID 85158546
N-[1-(4-fluorophenyl)-2-methylpropyl]-3-phenylbutanamide
CID 46828416
3-[[2-(2-fluorophenyl)acetyl]amino]-2-methyl-3-phenylpropanoic acid
CID 75513395
(2R,3R)-3-[[2-(4-fluorophenyl)acetyl]amino]-2-methyl-3-phenylpropanoic acid
CID 99849385
3-(3-cyclopropylpropanoylamino)-2-methyl-3-phenylpropanoic acid
CID 119219119
2-methyl-3-phenyl-3-(2-phenylpropanoylamino)propanoic acid
CID 120686881
2,3-dimethyl-4-oxo-6-phenylheptanoic acid
CID 79414107
2-methyl-3-phenyl-3-[(2-thiophen-3-ylacetyl)amino]propanoic acid
CID 86782511
3-[[5-(dimethylamino)-5-oxopentanoyl]amino]-2-methyl-3-phenylpropanoic acid
CID 119219112
(2R,3S)-2-methyl-3-phenyl-3-[(2-thiophen-3-ylacetyl)amino]propanoic acid
CID 99851556
(3S)-3-phenyl-N-[(2R)-4-phenylbutan-2-yl]butanamide
CID 40591277
3-(3-cyclobutylpropanoylamino)-2-methyl-3-phenylpropanoic acid
CID 120522194

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-phenyl-3-(3-phenylbutanoylamino)propanoic acid?
The IUPAC name of 2-methyl-3-phenyl-3-(3-phenylbutanoylamino)propanoic acid (CID 119218736) is 2-methyl-3-phenyl-3-(3-phenylbutanoylamino)propanoic acid.
What is the SMILES notation for 2-methyl-3-phenyl-3-(3-phenylbutanoylamino)propanoic acid?
The canonical SMILES for 2-methyl-3-phenyl-3-(3-phenylbutanoylamino)propanoic acid is CC(CC(=O)NC(c1ccccc1)C(C)C(=O)O)c1ccccc1.
What is the InChIKey of 2-methyl-3-phenyl-3-(3-phenylbutanoylamino)propanoic acid?
The InChIKey is SXQIWVMLBWGPCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO3/c1-14(16-9-5-3-6-10-16)13-18(22)21-19(15(2)20(23)24)17-11-7-4-8-12-17/h3-12,14-15,19H,13H2,1-2H3,(H,21,22)(H,23,24).
What are the key properties of 2-methyl-3-phenyl-3-(3-phenylbutanoylamino)propanoic acid?
2-methyl-3-phenyl-3-(3-phenylbutanoylamino)propanoic acid has a molecular weight of 325.41 g/mol, XLogP of 3.76, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-phenyl-3-(3-phenylbutanoylamino)propanoic acid is sourced from PubChem (CID 119218736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).